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

• ChemBase编号: 552930
• 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)N1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C29H29N5O3/c35-26-22(28(36)30-16-19-6-2-1-3-7-19)17-34(21-10-11-21)18-23(26)29(37)33-14-12-20(13-15-33)27-31-24-8-4-5-9-25(24)32-27/h1-9,17-18,20-21H,10-16H2,(H,30,36)(H,31,32)
• InChIKey: DVXRRGRWHVLPQG-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-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-N-benzyl-1-cyclopropyl-4-oxopyridine-3-carboxamide
• 别名: 5-{[4-(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: 11.755114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.549314
• LogD (pH = 7.4): 2.754045
• Log P: 2.7574916
• 摩尔折射率: 140.3654 cm^3
• 极化性: 54.65707 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: 1.14
• LOG S: -8.17
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 6