2-methoxy-N-{1-methyl-7-[3-(3-methylbutanoyl)piperidine-1-carbonyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazol-5-yl}acetamide

• ChemBase编号: 597461
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: n1(c(nc2c1c(C(=O)N1CC(C(=O)CC(C)C)CCC1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCC(C1)C(=O)CC(C)C)C)c1ccncc1
• InChI: InChI=1S/C27H33N5O4/c1-17(2)12-23(33)19-6-5-11-32(15-19)27(35)21-13-20(29-24(34)16-36-4)14-22-25(21)31(3)26(30-22)18-7-9-28-10-8-18/h7-10,13-14,17,19H,5-6,11-12,15-16H2,1-4H3,(H,29,34)
• InChIKey: JVJCQRQZVAJWFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-methyl-7-[3-(3-methylbutanoyl)piperidine-1-carbonyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazol-5-yl}acetamide
• IUPAC传统名: 2-methoxy-N-{1-methyl-7-[3-(3-methylbutanoyl)piperidine-1-carbonyl]-2-(pyridin-4-yl)-1,3-benzodiazol-5-yl}acetamide
• 别名: 2-methoxy-N-[1-methyl-7-{[3-(3-methylbutanoyl)-1-piperidinyl]carbonyl}-2-(4-pyridinyl)-1H-benzimidazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.373093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6077034
• LogD (pH = 7.4): 2.6421697
• Log P: 2.6426263
• 摩尔折射率: 148.5536 cm^3
• 极化性: 53.78462 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.47
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 6