ethyl 1-(2,8-dimethylquinoline-4-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 469490
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCc2ccccc2)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C28H32N2O3/c1-4-33-27(32)28(14-13-22-10-6-5-7-11-22)15-17-30(18-16-28)26(31)24-19-21(3)29-25-20(2)9-8-12-23(24)25/h5-12,19H,4,13-18H2,1-3H3
• InChIKey: IJADHNZBZATLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,8-dimethylquinoline-4-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,8-dimethylquinoline-4-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2,8-dimethyl-4-quinolinyl)carbonyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.224575
• LogD (pH = 7.4): 5.2284036
• Log P: 5.2284527
• 摩尔折射率: 130.1814 cm^3
• 极化性: 51.37454 Å^3
• 极化表面积: 59.5 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: 0
• Log P: 4.93
• LOG S: -7.03
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5