5-[3-(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: 859734
• 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)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)C(C)C)C
• InChI: InChI=1S/C26H33N5O3/c1-16(2)12-27-25(33)19-14-31(17(3)4)15-20(23(19)32)26(34)30-11-7-8-18(13-30)24-28-21-9-5-6-10-22(21)29-24/h5-6,9-10,14-18H,7-8,11-13H2,1-4H3,(H,27,33)(H,28,29)
• InChIKey: QVTKRSITRYTKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(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-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1-isopropyl-N-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-{[3-(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

• Acid pKa: 11.727394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5424683
• LogD (pH = 7.4): 2.7378006
• Log P: 2.7410474
• 摩尔折射率: 131.2992 cm^3
• 极化性: 51.316917 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: 1.26
• LOG S: -7.48
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 4