ethyl 1-{7-chloro-3-[(cyclopentylamino)methyl]quinolin-2-yl}piperidine-3-carboxylate

• ChemBase编号: 611833
• 分子式: C23H30ClN3O2
• 平均质量: 415.9562
• 单一同位素质量: 415.2026549
• SMILES: c1(nc2c(cc1CNC1CCCC1)ccc(c2)Cl)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc2cc(Cl)ccc2cc1CNC1CCCC1
• InChI: InChI=1S/C23H30ClN3O2/c1-2-29-23(28)17-6-5-11-27(15-17)22-18(14-25-20-7-3-4-8-20)12-16-9-10-19(24)13-21(16)26-22/h9-10,12-13,17,20,25H,2-8,11,14-15H2,1H3
• InChIKey: OBLHBPKRKJBZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{7-chloro-3-[(cyclopentylamino)methyl]quinolin-2-yl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{7-chloro-3-[(cyclopentylamino)methyl]quinolin-2-yl}piperidine-3-carboxylate
• 别名: ethyl 1-{7-chloro-3-[(cyclopentylamino)methyl]-2-quinolinyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9267759
• LogD (pH = 7.4): 3.1090376
• Log P: 5.082217
• 摩尔折射率: 116.933 cm^3
• 极化性: 46.551373 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.92
• LOG S: -6.39
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5