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

• ChemBase编号: 359146
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N(Cc1ccccc1)CC)C(=O)N1CCCCC1
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C26H33N3O3/c1-2-27(17-20-11-5-3-6-12-20)25(31)22-18-29(21-13-7-8-14-21)19-23(24(22)30)26(32)28-15-9-4-10-16-28/h3,5-6,11-12,18-19,21H,2,4,7-10,13-17H2,1H3
• InChIKey: AJPPOIJMRRMDDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.398453
• LogD (pH = 7.4): 3.398454
• Log P: 3.398454
• 摩尔折射率: 126.2073 cm^3
• 极化性: 48.113632 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.33
• LOG S: -5.1
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5