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

• ChemBase编号: 768065
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NCC1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)NCC1CCN(CC1)CC1CC1
• InChI: InChI=1S/C20H24N2O3/c23-19(17-11-16-3-1-2-4-18(16)25-20(17)24)21-12-14-7-9-22(10-8-14)13-15-5-6-15/h1-4,11,14-15H,5-10,12-13H2,(H,21,23)
• InChIKey: HYJKVHIBYKZVHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.082231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3830471
• LogD (pH = 7.4): -0.32032502
• Log P: 2.0553203
• 摩尔折射率: 96.5529 cm^3
• 极化性: 37.231667 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: 2.42
• LOG S: -3.75
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5