N-(butan-2-yl)-4-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine-1-carboxamide

• ChemBase编号: 356473
• 分子式: C21H29N7O
• 平均质量: 395.50126
• 单一同位素质量: 395.24335858
• SMILES: n1(c(nc2c1cccc2)C)Cc1nnn(c1)C1CCN(C(=O)NC(CC)C)CC1
• Canonical SMILES: CCC(NC(=O)N1CCC(CC1)n1nnc(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C21H29N7O/c1-4-15(2)22-21(29)26-11-9-18(10-12-26)28-14-17(24-25-28)13-27-16(3)23-19-7-5-6-8-20(19)27/h5-8,14-15,18H,4,9-13H2,1-3H3,(H,22,29)
• InChIKey: OATFGDKLINXKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-4-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine-1-carboxamide
• IUPAC传统名: 4-{4-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2,3-triazol-1-yl}-N-(sec-butyl)piperidine-1-carboxamide
• 别名: N-(sec-butyl)-4-{4-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.953357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.24744
• LogD (pH = 7.4): 1.8775023
• Log P: 1.8989104
• 摩尔折射率: 122.6438 cm^3
• 极化性: 43.722008 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.39
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5