52835371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 17 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 14 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 27 27 28 28 29 29 30 30 31 15 16 25 10 13 15 17 18 25 16 24 49 19 20 26 10 11 16 32 33 34 12 35 36 13 37 38 39 40 15 21 22 23 19 41 42 20 43 44 45 46 47 48 50 51 52 53 54 55 56 57 58 25 59 60 27 28 29 61 30 62 31 63 31 64 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 9 10 11 16 32 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 2 9.7942 8.0622 8.9282 10.6603 7.1962 8.9282 5.4641 9.7942 9.7942 10.6603 11.5263 11.5263 11.5263 10.6603 8.9282 6.3301 7.1962 5.4641 6.3301 12.3923 11.0263 12.0263 8.0622 8.0622 4.5981 3.732 4.5981 2.866 3.732 2.866 9.2573 9.1836 9.5822 11.0588 10.2617 12.1369 11.7383 11.7383 12.1369 5.9316 6.7287 7.8067 7.4082 4.8535 5.252 6.7287 5.9316 9.4651 12.0823 12.9292 12.7023 10.4893 10.7163 11.5632 12.5632 12.3363 11.4893 7.4516 7.8501 3.732 5.135 2.3291 3.732 5.183 -4.317 -1.317 2.183 -2.817 2.183 0.183 3.183 -1.317 -2.317 -0.817 -1.317 -2.317 -4.317 -3.817 -0.817 1.683 3.183 2.183 3.683 -4.817 -5.183 -3.451 0.683 1.683 3.683 3.183 4.683 3.683 5.183 4.683 -1.627 -2.2093 -2.8996 -0.342 -0.342 -1.4246 -0.7344 -2.8996 -2.2093 1.2081 1.2081 3.0753 3.7656 2.2907 1.6004 4.158 4.158 0.493 -5.3539 -5.127 -4.28 -4.873 -5.72 -5.493 -3.761 -2.914 -3.141 0.7907 0.1004 2.563 4.993 3.373 5.803 6 8 8 8 8 8 8 9 26 26 27 28 29 30 16 27 28 29 30 31 31 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 650 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000400000000000000000000000000000000003C5880000000000000010000001E02100000000F0AC1902432C083C0000088002552500082000021070008888188668808603AC1D3B1942008609600C8C8071801000C00004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxo-ethyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-N-[2-[4-(4-chlorophenyl)-1-piperazinyl]-2-oxoethyl]-1-(2,2-dimethyl-1-oxopropyl)-3-piperidinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>R</I>)-<I>N</I>-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-N-[2-[4-(4-chlorophenyl)piperazino]-2-keto-ethyl]-1-pivaloyl-nipecotamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H33ClN4O3/c1-23(2,3)22(31)28-10-4-5-17(16-28)21(30)25-15-20(29)27-13-11-26(12-14-27)19-8-6-18(24)7-9-19/h6-9,17H,4-5,10-16H2,1-3H3,(H,25,30)/t17-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FTKMUPASCCSPFD-QGZVFWFLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.2241186 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H33ClN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C(=O)N1CCCC(C1)C(=O)NCC(=O)N2CCN(CC2)C3=CC=C(C=C3)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C(=O)N1CCC[C@H](C1)C(=O)NCC(=O)N2CCN(CC2)C3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 73 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.2241186 31 1 1 0 0 0 0 0 1 -1