ethyl 4-[3-({[2-(4-chlorophenyl)ethyl]amino}methyl)-6-methylquinolin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 672498
• 分子式: C26H31ClN4O2
• 平均质量: 467.00294
• 单一同位素质量: 466.21355393
• SMILES: c1(nc2c(cc1CNCCc1ccc(Cl)cc1)cc(cc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccc(cc2cc1CNCCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C26H31ClN4O2/c1-3-33-26(32)31-14-12-30(13-15-31)25-22(17-21-16-19(2)4-9-24(21)29-25)18-28-11-10-20-5-7-23(27)8-6-20/h4-9,16-17,28H,3,10-15,18H2,1-2H3
• InChIKey: CYPGMCBZECLTLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-({[2-(4-chlorophenyl)ethyl]amino}methyl)-6-methylquinolin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-({[2-(4-chlorophenyl)ethyl]amino}methyl)-6-methylquinolin-2-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[3-({[2-(4-chlorophenyl)ethyl]amino}methyl)-6-methyl-2-quinolinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.425095
• LogD (pH = 7.4): 3.6995478
• Log P: 5.572464
• 摩尔折射率: 133.8765 cm^3
• 极化性: 52.32815 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.81
• LOG S: -7.75
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6