N-cyclohexyl-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 619662
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC1CCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NC1CCCCC1
• InChI: InChI=1S/C23H33N3O3/c27-21-19(22(28)24-17-9-3-1-4-10-17)15-26(18-11-5-6-12-18)16-20(21)23(29)25-13-7-2-8-14-25/h15-18H,1-14H2,(H,24,28)
• InChIKey: OAIKAULWDWFCOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-cyclohexyl-1-cyclopentyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.355992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8927662
• LogD (pH = 7.4): 2.8927672
• Log P: 2.8927672
• 摩尔折射率: 112.9636 cm^3
• 极化性: 43.32698 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.99
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4