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

• ChemBase编号: 648198
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC3CC3)CC2)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc(nc2c1cccc2)C1CC1)CC1CC1
• InChI: InChI=1S/C25H30N2O3/c1-2-30-24(29)25(16-17-7-8-17)11-13-27(14-12-25)23(28)20-15-22(18-9-10-18)26-21-6-4-3-5-19(20)21/h3-6,15,17-18H,2,7-14,16H2,1H3
• InChIKey: ZLJGSVIQELBQFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1828003
• LogD (pH = 7.4): 4.1842976
• Log P: 4.1843166
• 摩尔折射率: 115.1908 cm^3
• 极化性: 45.903717 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -6.32
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5