N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-oxo-2H-pyran-5-carboxamide

• ChemBase编号: 453735
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)NCC2CCN(Cc3c(C)cccc3)CC2)coc(=O)cc1
• Canonical SMILES: O=c1ccc(co1)C(=O)NCC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C20H24N2O3/c1-15-4-2-3-5-17(15)13-22-10-8-16(9-11-22)12-21-20(24)18-6-7-19(23)25-14-18/h2-7,14,16H,8-13H2,1H3,(H,21,24)
• InChIKey: IEPTZVCWRKEPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-oxo-2H-pyran-5-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-6-oxopyran-3-carboxamide
• 别名: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-2-oxo-2H-pyran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.527883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0059072
• LogD (pH = 7.4): 0.4154532
• Log P: 2.3231113
• 摩尔折射率: 98.7365 cm^3
• 极化性: 37.58915 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: 1.37
• LOG S: -2.85
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5