24153199 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 8 8 7 7 7 7 7 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 1 2 2 3 3 3 4 4 4 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 25 25 25 26 26 26 22 25 24 26 8 9 10 6 14 15 7 14 7 14 16 27 11 28 29 12 30 31 13 32 33 13 34 35 36 37 17 18 19 20 21 38 39 40 41 42 43 44 45 46 22 47 23 48 24 24 49 50 51 52 53 54 55 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 8 3 14 16 27 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 3.2224 4.9544 3.9696 5.925 6.734 6.9031 7.4031 4.9544 3.6276 3.3268 2.6428 2.342 2 5.8204 5.4555 4.9544 6.3384 4.986 4.5726 4.0884 5.8204 4.0884 5.8204 4.9544 3.2224 5.8204 4.8468 4.2382 3.6276 3.1148 3.8637 2.8548 2.1059 1.7314 2.3421 1.6015 1.4631 6.6295 6.8859 6.0474 5.5335 4.695 4.4386 4.2816 4.0251 4.8636 3.5515 6.3574 6.3574 2.6024 3.2224 3.8424 5.5104 6.3574 6.1304 -2.3802 -3.3802 0.7934 2.1143 0.7131 2.3222 1.4562 0.6198 1.7331 0.0275 1.9068 0.201 1.1407 1.1198 2.9973 -0.3802 3.4667 3.8802 2.5279 -0.8802 -0.8802 -1.8802 -1.8802 -2.3802 -3.3802 -3.8802 1.2304 1.8408 2.3531 -0.5551 -0.2825 2.4894 2.2168 0.0934 -0.419 1.6157 0.8307 2.9193 3.7578 4.0142 4.1713 4.4276 3.5891 3.0753 2.2368 1.9804 -0.5702 -0.5702 -2.1902 -3.3802 -4.0002 -3.3802 -4.4171 -4.1902 -3.3433 8 8 8 8 8 3 8 8 8 8 8 8 4 4 5 5 6 8 16 16 20 21 22 23 6 14 7 14 7 16 20 21 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 438 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C400000000000000001C000001E00080000000CACC19B06331687080400A202226224008208032020801D88003E8C888D662284B91B94302A64C0138AA807B0D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1-tert-butyl-5-tetrazolyl)-(3,4-dimethoxyphenyl)methyl]piperidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1-<I>tert</I>-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1-tert-butyl-1,2,3,4-tetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H29N5O2/c1-19(2,3)24-18(20-21-22-24)17(23-11-7-6-8-12-23)14-9-10-15(25-4)16(13-14)26-5/h9-10,13,17H,6-8,11-12H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MKCDFHLMNGEGQD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.23212518 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H29N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)N1C(=NN=N1)C(C2=CC(=C(C=C2)OC)OC)N3CCCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)N1C(=NN=N1)C(C2=CC(=C(C=C2)OC)OC)N3CCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.23212518 26 1 0 1 0 0 0 0 1 -1