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

• ChemBase编号: 538580
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2)C(C)C)C
• InChI: InChI=1S/C26H33N5O3/c1-16(2)13-27-25(33)19-14-31(17(3)4)15-20(23(19)32)26(34)30-11-9-18(10-12-30)24-28-21-7-5-6-8-22(21)29-24/h5-8,14-18H,9-13H2,1-4H3,(H,27,33)(H,28,29)
• InChIKey: JWOHBTJRUUHSAT-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-(2-methylpropyl)-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]-1-isopropyl-N-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-{[4-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-N-isobutyl-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 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
• Acid pKa: 11.755223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3769622
• LogD (pH = 7.4): 2.5816936
• Log P: 2.58514
• 摩尔折射率: 131.4532 cm^3
• 极化性: 51.31699 Å^3

Provided by Chembridge

• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -7.51