2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 689246
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2CCC(c3n(ccn3)C)CC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C19H23N7O/c1-14-21-22-23-26(14)17-5-3-15(4-6-17)13-18(27)25-10-7-16(8-11-25)19-20-9-12-24(19)2/h3-6,9,12,16H,7-8,10-11,13H2,1-2H3
• InChIKey: FDRPEKFCVYFTAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-{[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21397518
• LogD (pH = 7.4): 0.8772322
• Log P: 0.9098656
• 摩尔折射率: 104.4452 cm^3
• 极化性: 38.962852 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.52
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4