62513 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 7 7 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 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 6 7 9 10 4 5 8 10 6 16 17 7 18 19 20 21 22 23 11 12 24 25 26 13 27 14 28 15 29 15 30 31 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 3 2 3 3.866 2.134 3.866 2.134 3.5 3 2.5 3 4.5 3.5 5 4.5 4.4766 4.0781 1.9219 1.5234 4.0781 4.4766 1.5234 1.9219 2.38 3 3.62 2.38 4.81 3.19 5.62 4.81 -1.799 1.933 0.201 -0.299 -0.299 -1.299 -1.299 1.067 -2.799 1.067 1.933 1.067 2.799 1.933 2.799 -0.4067 0.2836 0.2836 -0.4067 -1.8816 -1.1914 -1.1914 -1.8816 -2.799 -3.419 -2.799 1.933 0.5301 3.336 1.933 3.336 8 8 8 8 8 8 8 8 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 249 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07300000000000000000000000000000000000000003C4000000000000000010000001C00000000000E00C1180432008300000090062042000002000020000008880008008808A02280911084200020800088880F1080C00F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenyl-piperidine-4-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenyl-4-piperidinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenylpiperidine-4-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenylpiperidine-4-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenyl-piperidine-4-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-phenyl-isonipecotonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H16N2/c1-15-9-7-13(11-14,8-10-15)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZLFQTZYFXYOGLS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.131348519 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H16N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC(CC1)(C#N)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC(CC1)(C#N)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 27 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.131348519 15 0 0 0 0 0 0 0 1 -1