N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 648191
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1cc(=O)c2c(o1)cccc2)C
• InChI: InChI=1S/C20H26N2O3/c1-14(2)12-22-9-5-6-15(13-22)11-21-20(24)19-10-17(23)16-7-3-4-8-18(16)25-19/h3-4,7-8,10,14-15H,5-6,9,11-13H2,1-2H3,(H,21,24)
• InChIKey: BJGNTJRLPLECFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-4-oxochromene-2-carboxamide
• 别名: N-[(1-isobutylpiperidin-3-yl)methyl]-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.076556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.77899384
• LogD (pH = 7.4): 0.7424973
• Log P: 2.4871073
• 摩尔折射率: 99.2268 cm^3
• 极化性: 37.87088 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.62
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5