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

• ChemBase编号: 434261
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C29H29N5O3/c35-26-22(28(36)30-15-19-7-2-1-3-8-19)17-34(21-12-13-21)18-23(26)29(37)33-14-6-9-20(16-33)27-31-24-10-4-5-11-25(24)32-27/h1-5,7-8,10-11,17-18,20-21H,6,9,12-16H2,(H,30,36)(H,31,32)
• InChIKey: NUKIXHGPDRPPTN-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-benzyl-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-N-benzyl-1-cyclopropyl-4-oxopyridine-3-carboxamide
• 别名: 5-{[3-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-N-benzyl-1-cyclopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.7272625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7148201
• LogD (pH = 7.4): 2.910152
• Log P: 2.913399
• 摩尔折射率: 140.2114 cm^3
• 极化性: 54.656994 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: 1.29
• LOG S: -8.3
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 6