67158742 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 17 17 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 20 22 10 10 12 13 14 15 17 9 16 40 8 9 10 23 11 24 25 26 27 16 32 33 14 28 29 15 30 31 34 35 36 37 38 39 18 19 20 41 21 42 22 22 43 1 1 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 2 1 1 1 2 1 2 1 1 7 8 9 10 23 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 4.5981 2.866 2 2.866 2.866 4.5981 3.732 4.5981 3.732 2.866 5.4641 2 3.732 2 3.732 5.4641 2.866 3.732 2 3.732 2 2.866 3.732 4.1996 4.9966 3.52 3.1215 1.788 1.3894 4.3426 3.9441 5.6762 6.0747 1.3894 1.788 3.9441 4.3426 6.0747 5.6762 4.5981 4.269 1.4631 1.4631 -3.81 -4.81 2.69 1.19 -0.81 4.19 2.69 2.19 3.69 2.19 2.69 0.69 0.69 -0.31 -0.31 3.69 -1.81 -2.31 -2.31 -3.31 -3.31 -3.81 2.07 1.715 1.715 4.2726 3.5823 1.2726 0.5823 0.5823 1.2726 2.1074 2.7977 -0.2023 -0.8926 -0.8926 -0.2023 3.5823 4.2726 4.81 -2 -2 -3.62 6 8 8 8 8 8 8 7 17 17 18 19 20 21 10 18 19 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 388 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000600000000000000000000000000000000003C5880000000000000010000001E02100000000D0AC1902430C083C00000880025525000820000210700088AC108668808603AC1D391942008609600C8C8071801000C00004000020000040000800004000008000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(3,4-dichlorophenyl)piperazin-1-yl]-[(3S)-3-piperidyl]methanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(3,4-dichlorophenyl)-1-piperazinyl]-[(3S)-3-piperidinyl]methanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(3,4-dichlorophenyl)piperazin-1-yl]-[(3<I>S</I>)-piperidin-3-yl]methanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(3,4-dichlorophenyl)piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(3,4-dichlorophenyl)piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(3,4-dichlorophenyl)piperazino]-[(3S)-3-piperidyl]methanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H21Cl2N3O/c17-14-4-3-13(10-15(14)18)20-6-8-21(9-7-20)16(22)12-2-1-5-19-11-12/h3-4,10,12,19H,1-2,5-9,11H2/t12-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IHGIABVJRYNDDX-LBPRGKRZSA-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 2021.05.07 341.1061677 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H21Cl2N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC(CNC1)C(=O)N2CCN(CC2)C3=CC(=C(C=C3)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1C[C@@H](CNC1)C(=O)N2CCN(CC2)C3=CC(=C(C=C3)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.1061677 22 1 1 0 0 0 0 0 1 -1