ethyl 1-[7-chloro-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)quinolin-2-yl]piperidine-3-carboxylate

• ChemBase编号: 469110
• 分子式: C23H28ClN5O2
• 平均质量: 441.95372
• 单一同位素质量: 441.19315284
• SMILES: c1(nc2c(cc1CNCCc1nc[nH]c1)ccc(c2)Cl)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc2cc(Cl)ccc2cc1CNCCc1c[nH]cn1
• InChI: InChI=1S/C23H28ClN5O2/c1-2-31-23(30)17-4-3-9-29(14-17)22-18(12-25-8-7-20-13-26-15-27-20)10-16-5-6-19(24)11-21(16)28-22/h5-6,10-11,13,15,17,25H,2-4,7-9,12,14H2,1H3,(H,26,27)
• InChIKey: HTHCNTQSZXSIIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[7-chloro-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)quinolin-2-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[7-chloro-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)quinolin-2-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[7-chloro-3-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-2-quinolinyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.453794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.045554876
• LogD (pH = 7.4): 2.0180058
• Log P: 3.6520033
• 摩尔折射率: 122.2644 cm^3
• 极化性: 48.085926 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.14
• LOG S: -6.0
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7