N-[2-(3-chlorophenyl)ethyl]-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 820198
• 分子式: C25H30ClN3O3
• 平均质量: 455.977
• 单一同位素质量: 455.19756952
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCc1cc(Cl)ccc1)C(=O)N1CCCCC1
• Canonical SMILES: Clc1cccc(c1)CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1
• InChI: InChI=1S/C25H30ClN3O3/c26-19-8-6-7-18(15-19)11-12-27-24(31)21-16-29(20-9-2-3-10-20)17-22(23(21)30)25(32)28-13-4-1-5-14-28/h6-8,15-17,20H,1-5,9-14H2,(H,27,31)
• InChIKey: NYOMTPCXNFPCPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-1-cyclopentyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.770198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.710675
• LogD (pH = 7.4): 3.7106757
• Log P: 3.7106757
• 摩尔折射率: 126.1218 cm^3
• 极化性: 48.152203 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: 2.5
• LOG S: -7.42
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6