ethyl 4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 365456
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)cc2c(nc1)CCCC2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C17H23N3O3/c1-2-23-17(22)20-9-7-19(8-10-20)16(21)14-11-13-5-3-4-6-15(13)18-12-14/h11-12H,2-10H2,1H3
• InChIKey: GGYVJCYREYOJGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3871257
• LogD (pH = 7.4): 1.4292821
• Log P: 1.429849
• 摩尔折射率: 86.5248 cm^3
• 极化性: 32.845608 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.27
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3