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

• ChemBase编号: 588086
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCC(CC1)Oc1cccnc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H31N5O3/c1-3-27(35)31-21-17-24(28-25(18-21)32-26(33(28)2)16-20-8-5-4-6-9-20)29(36)34-14-11-22(12-15-34)37-23-10-7-13-30-19-23/h4-10,13,17-19,22H,3,11-12,14-16H2,1-2H3,(H,31,35)
• InChIKey: RQGJDKBRXXRIST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.452869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9389167
• LogD (pH = 7.4): 3.1089184
• Log P: 3.111362
• 摩尔折射率: 143.2168 cm^3
• 极化性: 55.172104 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.31
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6