ethyl 4-(cyclopropylmethyl)-1-(2-methoxyquinoline-4-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 712447
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C(=O)(c1c2c(nc(c1)OC)cccc2)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc(OC)nc2c1cccc2)CC1CC1
• InChI: InChI=1S/C23H28N2O4/c1-3-29-22(27)23(15-16-8-9-16)10-12-25(13-11-23)21(26)18-14-20(28-2)24-19-7-5-4-6-17(18)19/h4-7,14,16H,3,8-13,15H2,1-2H3
• InChIKey: CAKSLIZSAUUKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-(2-methoxyquinoline-4-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-(2-methoxyquinoline-4-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[(2-methoxy-4-quinolinyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7099288
• LogD (pH = 7.4): 3.7099366
• Log P: 3.7099366
• 摩尔折射率: 109.9768 cm^3
• 极化性: 43.70306 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.32
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4