ethyl 4-{[(4-oxo-4H-chromen-6-yl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase编号: 454570
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: N1(C(=O)OCC)CCC(NC(=O)Nc2cc3c(=O)ccoc3cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C18H21N3O5/c1-2-25-18(24)21-8-5-12(6-9-21)19-17(23)20-13-3-4-16-14(11-13)15(22)7-10-26-16/h3-4,7,10-12H,2,5-6,8-9H2,1H3,(H2,19,20,23)
• InChIKey: PEEOJMHRHMSZAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(4-oxo-4H-chromen-6-yl)carbamoyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(4-oxochromen-6-yl)carbamoyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-({[(4-oxo-4H-chromen-6-yl)amino]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.722102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.027121
• LogD (pH = 7.4): 1.0271208
• Log P: 1.0271211
• 摩尔折射率: 95.819 cm^3
• 极化性: 35.766266 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.89
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 4