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

• ChemBase编号: 794096
• 分子式: C27H36N6O3
• 平均质量: 492.61314
• 单一同位素质量: 492.28488904
• SMILES: n1(c(nc2c1c(C(=O)NCC1CCN(CC(C)C)CC1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCC1CCN(CC1)CC(C)C)C)c1ccncc1
• InChI: InChI=1S/C27H36N6O3/c1-18(2)16-33-11-7-19(8-12-33)15-29-27(35)22-13-21(30-24(34)17-36-4)14-23-25(22)32(3)26(31-23)20-5-9-28-10-6-20/h5-6,9-10,13-14,18-19H,7-8,11-12,15-17H2,1-4H3,(H,29,35)(H,30,34)
• InChIKey: RPHWUTHNWGXMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-1-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-3-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-2-(pyridin-4-yl)-1,3-benzodiazole-4-carboxamide
• 别名: N-[(1-isobutyl-4-piperidinyl)methyl]-5-[(methoxyacetyl)amino]-1-methyl-2-(4-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.373124
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.332265
• LogD (pH = 7.4): -0.35730487
• Log P: 2.159893
• 摩尔折射率: 152.1147 cm^3
• 极化性: 55.240417 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: -5.08
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7