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

• ChemBase编号: 733701
• 分子式: C21H24N4O5
• 平均质量: 412.43906
• 单一同位素质量: 412.17466989
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(C(=O)N)CCC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O5/c22-19(26)14-2-1-7-25(10-14)11-15-4-5-16(21(28)24-15)20(27)23-9-13-3-6-17-18(8-13)30-12-29-17/h3-6,8,14H,1-2,7,9-12H2,(H2,22,26)(H,23,27)(H,24,28)
• InChIKey: LEXAVLCXIXJSID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.173771
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7658584
• LogD (pH = 7.4): -1.0091844
• Log P: -0.3454702
• 摩尔折射率: 110.3577 cm^3
• 极化性: 41.84103 Å^3
• 极化表面积: 122.99 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: 6
• 质子供体: 3
• Log P: -0.87
• LOG S: -2.77
• 极化表面积: 126.75 Å^2
• 可自由旋转的化学键: 6