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

• ChemBase编号: 486722
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H33N3O3/c34-28-25(29(35)31-27(22-12-4-1-5-13-22)23-14-6-2-7-15-23)20-33(24-16-8-9-17-24)21-26(28)30(36)32-18-10-3-11-19-32/h1-2,4-7,12-15,20-21,24,27H,3,8-11,16-19H2,(H,31,35)
• InChIKey: BCSBASLVVXFTRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.041888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6022096
• LogD (pH = 7.4): 4.602209
• Log P: 4.60221
• 摩尔折射率: 140.8448 cm^3
• 极化性: 54.022564 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: 3.0
• LOG S: -7.81
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6