2-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-2H-chromene-3-carboxamide

• ChemBase编号: 444132
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H24N2O3/c26-22(20-15-18-9-4-5-11-21(18)28-23(20)27)24-19-10-6-13-25(16-19)14-12-17-7-2-1-3-8-17/h1-5,7-9,11,15,19H,6,10,12-14,16H2,(H,24,26)
• InChIKey: LMRWELLROFQSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-2H-chromene-3-carboxamide
• IUPAC传统名: 2-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]chromene-3-carboxamide
• 别名: 2-oxo-N-[1-(2-phenylethyl)-3-piperidinyl]-2H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4231064
• LogD (pH = 7.4): 2.1771128
• Log P: 3.2846797
• 摩尔折射率: 108.9397 cm^3
• 极化性: 41.95486 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: 3.87
• LOG S: -4.1
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5