7-(2-methoxyacetamido)-1-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 547827
• 分子式: C27H36N6O3
• 平均质量: 492.61314
• 单一同位素质量: 492.28488904
• SMILES: c1(n(c2c(n1)cc(C(=O)NCC1CCN(CC(C)C)CC1)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)NCC1CCN(CC1)CC(C)C
• InChI: InChI=1S/C27H36N6O3/c1-18(2)16-33-10-7-19(8-11-33)14-29-27(35)21-12-22(30-24(34)17-36-4)25-23(13-21)31-26(32(25)3)20-6-5-9-28-15-20/h5-6,9,12-13,15,18-19H,7-8,10-11,14,16-17H2,1-4H3,(H,29,35)(H,30,34)
• InChIKey: CVUFCDBBJOJWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyacetamido)-1-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-(2-methoxyacetamido)-1-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-2-(pyridin-3-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[(1-isobutyl-4-piperidinyl)methyl]-7-[(methoxyacetyl)amino]-1-methyl-2-(3-pyridinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.548199
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3259455
• LogD (pH = 7.4): -0.35707453
• Log P: 2.0174232
• 摩尔折射率: 152.1147 cm^3
• 极化性: 55.242283 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.78
• LOG S: -5.31
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7