1-cyclopentyl-N-(1,2-diphenylethyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 686726
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(Cc1ccccc1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NC(c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C31H35N3O3/c35-29-26(30(36)32-28(24-14-6-2-7-15-24)20-23-12-4-1-5-13-23)21-34(25-16-8-9-17-25)22-27(29)31(37)33-18-10-3-11-19-33/h1-2,4-7,12-15,21-22,25,28H,3,8-11,16-20H2,(H,32,36)
• InChIKey: LEKLGSMRPJZXBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.866967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8908706
• LogD (pH = 7.4): 4.890871
• Log P: 4.890871
• 摩尔折射率: 145.5998 cm^3
• 极化性: 55.86929 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -7.39
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7