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

• ChemBase编号: 399599
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCC(CC1)c1ccncc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H31N5O2/c1-3-27(35)31-23-18-24(29(36)34-15-11-22(12-16-34)21-9-13-30-14-10-21)28-25(19-23)32-26(33(28)2)17-20-7-5-4-6-8-20/h4-10,13-14,18-19,22H,3,11-12,15-17H2,1-2H3,(H,31,35)
• InChIKey: POXRYQQSQQJUHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.452871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.510973
• LogD (pH = 7.4): 3.7271278
• Log P: 3.73034
• 摩尔折射率: 142.0182 cm^3
• 极化性: 54.50205 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.7
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5