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

• ChemBase编号: 369679
• 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)NC(C)(C)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H33N5O3/c1-16(2)31-14-18(24(33)29-26(3,4)5)22(32)19(15-31)25(34)30-12-8-9-17(13-30)23-27-20-10-6-7-11-21(20)28-23/h6-7,10-11,14-17H,8-9,12-13H2,1-5H3,(H,27,28)(H,29,33)
• InChIKey: BAINKEFTPNSGRU-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-tert-butyl-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]-N-tert-butyl-1-isopropyl-4-oxopyridine-3-carboxamide
• 别名: 5-{[3-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-N-(tert-butyl)-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.727324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.352125
• LogD (pH = 7.4): 2.547457
• Log P: 2.550704
• 摩尔折射率: 131.3606 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -7.45
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 4