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

• ChemBase编号: 634974
• 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)NC1CCCCCC1)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C28H35N3O3/c32-26-24(27(33)29-22-12-6-1-2-7-13-22)18-31(23-14-15-23)19-25(26)28(34)30-16-8-11-21(17-30)20-9-4-3-5-10-20/h3-5,9-10,18-19,21-23H,1-2,6-8,11-17H2,(H,29,33)
• InChIKey: SONLQVFCUVZKDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.213253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9469745
• LogD (pH = 7.4): 3.9469755
• Log P: 3.9469755
• 摩尔折射率: 132.9292 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -7.58
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5