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

• ChemBase编号: 771378
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C28H33N5O3/c34-25-21(27(35)29-19-6-2-1-3-7-19)16-33(20-10-11-20)17-22(25)28(36)32-14-12-18(13-15-32)26-30-23-8-4-5-9-24(23)31-26/h4-5,8-9,16-20H,1-3,6-7,10-15H2,(H,29,35)(H,30,31)
• InChIKey: JWQGWWLIAOULNY-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-cyclohexyl-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-cyclohexyl-1-cyclopropyl-4-oxopyridine-3-carboxamide
• 别名: 5-{[4-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-N-cyclohexyl-1-cyclopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.755165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.624111
• LogD (pH = 7.4): 2.8288424
• Log P: 2.832289
• 摩尔折射率: 136.767 cm^3
• 极化性: 53.54322 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: 1.2
• LOG S: -8.0
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 5