ethyl 4-(5,6,7,8-tetrahydroquinoline-3-amido)piperidine-1-carboxylate

• ChemBase编号: 777835
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(C(=O)NC2CCN(C(=O)OCC)CC2)cc2c(nc1)CCCC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C18H25N3O3/c1-2-24-18(23)21-9-7-15(8-10-21)20-17(22)14-11-13-5-3-4-6-16(13)19-12-14/h11-12,15H,2-10H2,1H3,(H,20,22)
• InChIKey: PBISJPUXXHBPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(5,6,7,8-tetrahydroquinoline-3-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(5,6,7,8-tetrahydroquinoline-3-amido)piperidine-1-carboxylate
• 别名: ethyl 4-[(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.283809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3420622
• LogD (pH = 7.4): 1.3852774
• Log P: 1.3858595
• 摩尔折射率: 91.0291 cm^3
• 极化性: 34.68004 Å^3
• 极化表面积: 71.53 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: 2.32
• LOG S: -3.6
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4