ethyl 4-(1-methyl-4-oxo-1,4-dihydroquinoline-3-amido)piperidine-1-carboxylate

• ChemBase编号: 694212
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H23N3O4/c1-3-26-19(25)22-10-8-13(9-11-22)20-18(24)15-12-21(2)16-7-5-4-6-14(16)17(15)23/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,24)
• InChIKey: TXNZJINZZLHDDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-methyl-4-oxo-1,4-dihydroquinoline-3-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-methyl-4-oxoquinoline-3-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(1-methyl-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.000496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0196341
• LogD (pH = 7.4): 1.0196384
• Log P: 1.0196384
• 摩尔折射率: 98.1412 cm^3
• 极化性: 36.900475 Å^3
• 极化表面积: 78.95 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: 0.51
• LOG S: -2.24
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4