16589809 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 8 8 8 8 8 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 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 17 17 18 18 19 19 20 20 21 22 24 24 25 25 26 26 27 27 28 29 29 29 30 30 30 31 31 31 15 16 21 29 22 30 23 31 12 13 14 9 15 43 16 20 44 10 11 32 12 33 34 13 35 36 37 38 39 40 16 41 42 17 18 19 22 45 21 46 24 25 23 23 26 47 27 48 28 49 28 50 51 52 53 54 55 56 57 58 59 60 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 2 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 3.732 7.1962 6.3301 2.866 4.5981 5.4641 5.4641 6.3301 5.4641 4.5981 6.3301 4.5981 6.3301 5.4641 4.5981 6.3301 4.5981 3.732 5.4641 7.1962 5.4641 3.732 4.5981 7.1962 8.0622 8.0622 8.9282 8.9282 7.1962 2 3.732 6.001 3.9875 4.386 6.5422 6.9407 4.386 3.9875 6.9407 6.5422 5.252 4.8535 6.001 5.7932 3.1951 6.001 6.6592 8.0622 8.0622 9.4651 9.4651 7.5062 7.7331 6.8862 2.31 1.4631 1.69 3.422 3.1951 4.042 -1.25 2.75 -4.75 -4.75 -5.75 1.75 -1.25 4.25 -0.25 0.25 0.25 1.25 1.25 2.75 -1.75 3.25 -2.75 -3.25 -3.25 4.75 -4.25 -4.25 -4.75 5.75 4.25 6.25 4.75 5.75 -4.25 -4.25 -6.25 -0.56 0.3577 -0.3326 -0.3326 0.3577 1.8326 1.1423 1.1423 1.8326 3.3326 2.6423 -1.56 4.56 -2.94 -2.94 6.06 3.63 6.87 4.44 6.06 -4.7869 -3.94 -3.7131 -3.7131 -3.94 -4.7869 -5.7131 -6.56 -6.7869 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 19 20 20 21 22 24 25 26 27 18 19 22 21 24 25 23 23 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 562 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003C6080000000000000014000001E00100000000C2CC1980632C683C004008802255250008208002522000888818EECC80D6732C4F5BB94312A65D615CAE987BAFC1ECE20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-(2-anilino-2-oxo-ethyl)-4-piperidyl]-3,4,5-trimethoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-(2-anilino-2-oxoethyl)-4-piperidinyl]-3,4,5-trimethoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3,4,5-trimethoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3,4,5-trimethoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5-trimethoxy-N-[1-(2-oxidanylidene-2-phenylazanyl-ethyl)piperidin-4-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-(2-anilino-2-keto-ethyl)-4-piperidyl]-3,4,5-trimethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H29N3O5/c1-29-19-13-16(14-20(30-2)22(19)31-3)23(28)25-18-9-11-26(12-10-18)15-21(27)24-17-7-5-4-6-8-17/h4-8,13-14,18H,9-12,15H2,1-3H3,(H,24,27)(H,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FTBXDXCAKCYHJU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.21072103 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H29N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1OC)OC)C(=O)NC2CCN(CC2)CC(=O)NC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1OC)OC)C(=O)NC2CCN(CC2)CC(=O)NC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 89.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.21072103 31 0 0 0 0 0 0 0 1 -1