N-ethyl-2-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-1H-1,3-benzodiazole-6-carboxamide

• ChemBase编号: 835563
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: n1c([nH]c2c1ccc(C(=O)N(CC1CCN(C3CCN(CC3)C)CC1)CC)c2)C
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)[nH]c(n2)C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C23H35N5O/c1-4-27(23(29)19-5-6-21-22(15-19)25-17(2)24-21)16-18-7-13-28(14-8-18)20-9-11-26(3)12-10-20/h5-6,15,18,20H,4,7-14,16H2,1-3H3,(H,24,25)
• InChIKey: VGYAMLXSIVEYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-1H-1,3-benzodiazole-6-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-ethyl-2-methyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-1H-benzimidazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.378677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1094613
• LogD (pH = 7.4): -1.2233895
• Log P: 1.3723532
• 摩尔折射率: 118.7498 cm^3
• 极化性: 46.639835 Å^3
• 极化表面积: 55.47 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: 1.46
• LOG S: -3.34
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4