ethyl 1-(8-fluoroquinoline-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 399760
• 分子式: C27H29FN2O3
• 平均质量: 448.5291632
• 单一同位素质量: 448.21622102
• SMILES: n1c(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)ccc2c1c(F)ccc2
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C27H29FN2O3/c1-2-33-26(32)27(15-7-10-20-8-4-3-5-9-20)16-18-30(19-17-27)25(31)23-14-13-21-11-6-12-22(28)24(21)29-23/h3-6,8-9,11-14H,2,7,10,15-19H2,1H3
• InChIKey: XRBPACLZIMATMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(8-fluoroquinoline-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(8-fluoroquinoline-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(8-fluoro-2-quinolinyl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5567822
• LogD (pH = 7.4): 5.5567822
• Log P: 5.5567822
• 摩尔折射率: 124.9941 cm^3
• 极化性: 49.246983 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -7.01
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6