ethyl 4-{[(2-methylquinolin-5-yl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase编号: 736785
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)OCC)CCC(NC(=O)Nc2c3c(nc(cc3)C)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1cccc2c1ccc(n2)C
• InChI: InChI=1S/C19H24N4O3/c1-3-26-19(25)23-11-9-14(10-12-23)21-18(24)22-17-6-4-5-16-15(17)8-7-13(2)20-16/h4-8,14H,3,9-12H2,1-2H3,(H2,21,22,24)
• InChIKey: UTCRNZJXMFTNKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(2-methylquinolin-5-yl)carbamoyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(2-methylquinolin-5-yl)carbamoyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-({[(2-methylquinolin-5-yl)amino]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.817389
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5320265
• LogD (pH = 7.4): 1.6186806
• Log P: 1.6199111
• 摩尔折射率: 99.1017 cm^3
• 极化性: 38.78326 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.83
• LOG S: -3.36
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4