5-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-N-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 387903
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)N1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C29H31N5O3/c1-30-28(36)22-18-33(15-7-10-20-8-3-2-4-9-20)19-23(26(22)35)29(37)34-16-13-21(14-17-34)27-31-24-11-5-6-12-25(24)32-27/h2-6,8-9,11-12,18-19,21H,7,10,13-17H2,1H3,(H,30,36)(H,31,32)
• InChIKey: YSYSCRIAJZCHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-N-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3-carboxamide
• 别名: 5-{[4-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-N-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.755217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8169792
• LogD (pH = 7.4): 3.0217104
• Log P: 3.0251567
• 摩尔折射率: 142.5102 cm^3
• 极化性: 55.31353 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -8.18
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 7