N-tert-butyl-1-cyclohexyl-4-oxo-5-(4-phenylpiperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 401430
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C28H37N3O3/c1-28(2,3)29-26(33)23-18-31(22-12-8-5-9-13-22)19-24(25(23)32)27(34)30-16-14-21(15-17-30)20-10-6-4-7-11-20/h4,6-7,10-11,18-19,21-22H,5,8-9,12-17H2,1-3H3,(H,29,33)
• InChIKey: ZVMNFYKJMLPOTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-1-cyclohexyl-4-oxo-5-(4-phenylpiperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-tert-butyl-1-cyclohexyl-4-oxo-5-(4-phenylpiperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-(tert-butyl)-1-cyclohexyl-4-oxo-5-[(4-phenyl-1-piperidinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.257839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0128474
• LogD (pH = 7.4): 4.012848
• Log P: 4.012848
• 摩尔折射率: 134.9996 cm^3
• 极化性: 51.79851 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -7.9
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5