9948102 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 17 8 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 11 12 4 5 9 6 21 22 7 23 24 8 25 26 8 27 28 29 30 10 31 32 11 33 34 35 36 13 37 38 14 39 40 15 41 42 16 17 18 43 19 44 20 45 20 46 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 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 2.866 4.5981 6.3301 7.1962 6.3301 8.0622 7.1962 8.0622 5.4641 5.4641 4.5981 3.732 3.732 2.866 2.866 2 3.732 2 3.732 2.866 6.7976 7.5947 6.1181 5.7196 8.2742 8.6728 7.5947 6.7976 8.6728 8.2742 5.252 4.8535 5.6762 6.0747 4.386 3.9875 3.52 3.1215 3.9441 4.3426 2.654 2.2554 1.4631 4.269 1.4631 4.269 -5.25 0.75 3.75 3.25 4.75 3.75 5.25 4.75 3.25 2.25 1.75 0.25 -0.75 -1.25 -2.25 -2.75 -2.75 -3.75 -3.75 -4.25 2.775 2.775 5.3326 4.6423 3.1674 3.8577 5.725 5.725 4.6423 5.3326 3.8326 3.1423 1.6674 2.3577 2.3326 1.6423 0.8326 0.1423 -1.3326 -0.6423 -0.6674 -1.3577 -2.44 -2.44 -4.06 -4.06 8 8 8 8 8 8 15 15 16 17 18 19 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 235 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371E07A20000400000000000000000000000000000000003C4000000000000000010000001E02000000000C02E1982630008300040080022042000002000020050008880008028808202281931086200026800088880790C0A00E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NNACHAUCXXVJSP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.1702921 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H26ClNO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)CCCOCCCC2=CC=C(C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)CCCOCCCC2=CC=C(C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.1702921 20 0 0 0 0 0 0 0 1 -1