N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 638795
• 分子式: C20H21F2N3O4
• 平均质量: 405.3952464
• 单一同位素质量: 405.15001261
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(CC1)(F)F)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)(F)F)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21F2N3O4/c21-20(22)5-7-25(8-6-20)11-14-2-3-15(19(27)24-14)18(26)23-10-13-1-4-16-17(9-13)29-12-28-16/h1-4,9H,5-8,10-12H2,(H,23,26)(H,24,27)
• InChIKey: DPTYRMHGVTZONL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.167977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11752299
• LogD (pH = 7.4): 1.1804386
• Log P: 1.3021783
• 摩尔折射率: 101.9102 cm^3
• 极化性: 38.282078 Å^3
• 极化表面积: 79.9 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: 2
• Log P: -0.17
• LOG S: -3.32
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 5