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

• ChemBase编号: 531941
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(N(C)C)CCC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H28N4O4/c1-25(2)17-4-3-9-26(13-17)12-16-6-7-18(22(28)24-16)21(27)23-11-15-5-8-19-20(10-15)30-14-29-19/h5-8,10,17H,3-4,9,11-14H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: VSWGECLGGLCGHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.270704
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.726206
• LogD (pH = 7.4): -1.443077
• Log P: 0.38651666
• 摩尔折射率: 115.5379 cm^3
• 极化性: 43.954163 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 0.26
• LOG S: -3.74
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6