N-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-5-(3-phenylpiperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 657841
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C28H35N3O3/c32-26-24(27(33)29-16-20-8-3-1-4-9-20)18-31(23-13-14-23)19-25(26)28(34)30-15-7-12-22(17-30)21-10-5-2-6-11-21/h2,5-6,10-11,18-20,22-23H,1,3-4,7-9,12-17H2,(H,29,33)
• InChIKey: OZBOGUGAHYVEDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.322364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8174186
• LogD (pH = 7.4): 3.8174195
• Log P: 3.8174195
• 摩尔折射率: 133.059 cm^3
• 极化性: 51.06979 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: 2.78
• LOG S: -7.69
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6