1-[(6-ethyl-2-oxo-2H-chromen-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 563149
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN1CC(C(=O)N)CCC1
• Canonical SMILES: CCc1ccc2c(c1)c(CN1CCCC(C1)C(=O)N)cc(=O)o2
• InChI: InChI=1S/C18H22N2O3/c1-2-12-5-6-16-15(8-12)14(9-17(21)23-16)11-20-7-3-4-13(10-20)18(19)22/h5-6,8-9,13H,2-4,7,10-11H2,1H3,(H2,19,22)
• InChIKey: DUATXUCYMFKUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-ethyl-2-oxo-2H-chromen-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(6-ethyl-2-oxochromen-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1-[(6-ethyl-2-oxo-2H-chromen-4-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.816802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70129305
• LogD (pH = 7.4): 1.0721027
• Log P: 1.8907951
• 摩尔折射率: 89.0244 cm^3
• 极化性: 34.19932 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.15
• 极化表面积: 76.54 Å^2
• 可自由旋转的化学键: 4