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

• ChemBase编号: 498272
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1cc2c(OCO2)cc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H29N3O5/c29-23-19(24(30)26-13-17-8-9-21-22(12-17)33-16-32-21)14-28(18-6-2-3-7-18)15-20(23)25(31)27-10-4-1-5-11-27/h8-9,12,14-15,18H,1-7,10-11,13,16H2,(H,26,30)
• InChIKey: UYCWQUQWCYNKEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4412026
• LogD (pH = 7.4): 2.4412034
• Log P: 2.4412034
• 摩尔折射率: 122.3289 cm^3
• 极化性: 46.929565 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -5.44
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5