ethyl 1-(5,8-dimethoxy-3-{[(2-phenylethyl)amino]methyl}quinolin-2-yl)piperidine-4-carboxylate

• ChemBase编号: 336369
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: c1(nc2c(cc1CNCCc1ccccc1)c(ccc2OC)OC)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2c(OC)ccc(c2cc1CNCCc1ccccc1)OC
• InChI: InChI=1S/C28H35N3O4/c1-4-35-28(32)21-13-16-31(17-14-21)27-22(19-29-15-12-20-8-6-5-7-9-20)18-23-24(33-2)10-11-25(34-3)26(23)30-27/h5-11,18,21,29H,4,12-17,19H2,1-3H3
• InChIKey: ZTQIXNVRYJRMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5,8-dimethoxy-3-{[(2-phenylethyl)amino]methyl}quinolin-2-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5,8-dimethoxy-3-{[(2-phenylethyl)amino]methyl}quinolin-2-yl)piperidine-4-carboxylate
• 别名: ethyl 1-(5,8-dimethoxy-3-{[(2-phenylethyl)amino]methyl}-2-quinolinyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5322355
• LogD (pH = 7.4): 2.794406
• Log P: 4.665355
• 摩尔折射率: 138.163 cm^3
• 极化性: 54.46038 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.76
• LOG S: -6.63
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7