53364497 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 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 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 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32 12 6 10 12 4 12 16 5 19 7 11 33 8 34 35 9 36 37 10 38 39 40 41 13 42 43 14 15 17 44 18 45 19 46 20 47 20 48 21 49 22 23 24 25 26 50 28 29 27 51 27 52 53 30 54 31 55 32 56 32 57 58 2 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 6 2 7 11 33 3 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 3.3818 4.783 4.9641 5.9641 6.2731 5.7776 6.1843 5.5965 4.602 4.1953 6.3654 4.3763 7.3599 7.7666 7.9477 4.6551 8.7611 8.9422 5.4641 9.3489 5.4641 4.5981 6.3301 3.732 4.5981 6.3301 5.4641 2.866 3.732 2 2.866 2 5.5254 6.6983 6.615 6.1538 5.4256 4.6452 4.0004 3.6813 3.7646 5.8081 6.5363 7.4022 7.6955 4.0654 9.0133 9.3066 9.9655 6.8671 4.0611 6.8671 5.4641 2.866 4.269 1.4631 2.866 1.4631 1.1991 2.2172 0.4946 0.4946 -0.4565 2.3217 3.2352 4.0442 3.9397 3.0262 1.5127 1.3036 1.6172 2.5307 0.8082 -0.4565 2.6353 0.9127 -1.0442 1.8262 -2.0442 -2.5442 -2.5442 -2.0442 -3.5442 -3.5442 -4.0442 -2.5442 -1.0442 -2.0442 -0.5442 -1.0442 1.7553 2.8885 3.6812 4.316 4.6402 4.5582 4.0897 3.3729 2.5802 1.2409 0.9167 3.0323 0.2418 -0.6481 3.2017 0.4111 1.8911 -2.2342 -3.8542 -3.8542 -4.6642 -3.1642 -0.7342 -2.3542 0.0758 -0.7342 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 6 13 13 14 15 16 17 18 21 21 22 23 24 24 25 26 28 29 30 31 4 16 5 19 11 14 15 17 18 19 20 20 22 23 25 26 28 29 27 27 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 601 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001600000003C60C100000000000001D400001E00080000000C28C11E043D8093080000AA03346754008204043192001E98203874988860A2C09111942000688602C8C8271080C00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-benzyl-1-piperidyl)-[4-(2-phenylphenyl)triazol-1-yl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(phenylmethyl)-1-piperidinyl]-[4-(2-phenylphenyl)-1-triazolyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-benzylpiperidin-1-yl)-[4-(2-phenylphenyl)triazol-1-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-benzylpiperidin-1-yl)-[4-(2-phenylphenyl)triazol-1-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(phenylmethyl)piperidin-1-yl]-[4-(2-phenylphenyl)-1,2,3-triazol-1-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-benzylpiperidino)-[4-(2-phenylphenyl)triazol-1-yl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H26N4O/c32-27(30-18-10-9-15-23(30)19-21-11-3-1-4-12-21)31-20-26(28-29-31)25-17-8-7-16-24(25)22-13-5-2-6-14-22/h1-8,11-14,16-17,20,23H,9-10,15,18-19H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CXMQFSMJDPZODM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.21066147 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H26N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=CC=C4C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=CC=C4C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 51 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.21066147 32 1 0 1 0 0 0 0 1 -1