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

• ChemBase编号: 763770
• 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)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C29H31N5O3/c1-19(2)34-17-22(28(36)30-16-20-8-4-3-5-9-20)26(35)23(18-34)29(37)33-14-12-21(13-15-33)27-31-24-10-6-7-11-25(24)32-27/h3-11,17-19,21H,12-16H2,1-2H3,(H,30,36)(H,31,32)
• InChIKey: FXEZATSDUXWARW-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-benzyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-N-benzyl-1-isopropyl-4-oxopyridine-3-carboxamide
• 别名: 5-{[4-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-N-benzyl-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.755149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8571324
• LogD (pH = 7.4): 3.0618637
• Log P: 3.06531
• 摩尔折射率: 142.3216 cm^3
• 极化性: 55.387623 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -8.26
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 5