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

• ChemBase编号: 457840
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c28-22-20(23(29)25-15-18-9-3-1-4-10-18)16-27(19-11-5-6-12-19)17-21(22)24(30)26-13-7-2-8-14-26/h1,3-4,9-10,16-17,19H,2,5-8,11-15H2,(H,25,29)
• InChIKey: XELXDLBIBMQANR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.228763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.817969
• LogD (pH = 7.4): 2.8179698
• Log P: 2.8179698
• 摩尔折射率: 116.562 cm^3
• 极化性: 44.432156 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: 1.65
• LOG S: -6.18
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5