1-cyclopentyl-4-oxo-N-[(1-phenylcyclohexyl)methyl]-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 865760
• 分子式: C30H39N3O3
• 平均质量: 489.64896
• 单一同位素质量: 489.29914212
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC1(c2ccccc2)CCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C30H39N3O3/c34-27-25(28(35)31-22-30(16-8-2-9-17-30)23-12-4-1-5-13-23)20-33(24-14-6-7-15-24)21-26(27)29(36)32-18-10-3-11-19-32/h1,4-5,12-13,20-21,24H,2-3,6-11,14-19,22H2,(H,31,35)
• InChIKey: GQYOXMNIKURSHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.475253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.719584
• LogD (pH = 7.4): 4.719585
• Log P: 4.719585
• 摩尔折射率: 142.1875 cm^3
• 极化性: 54.752674 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -7.72
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6