ethyl 3-[(2-fluorophenyl)methyl]-1-(quinoline-6-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 422554
• 分子式: C25H25FN2O3
• 平均质量: 420.4760032
• 单一同位素质量: 420.18492089
• SMILES: C1(CN(C(=O)c2cc3c(nccc3)cc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc2c(c1)cccn2)Cc1ccccc1F
• InChI: InChI=1S/C25H25FN2O3/c1-2-31-24(30)25(16-20-7-3-4-9-21(20)26)12-6-14-28(17-25)23(29)19-10-11-22-18(15-19)8-5-13-27-22/h3-5,7-11,13,15H,2,6,12,14,16-17H2,1H3
• InChIKey: UEKATJAPVDADRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-(quinoline-6-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-(quinoline-6-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-(6-quinolinylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4244337
• LogD (pH = 7.4): 4.437532
• Log P: 4.4377017
• 摩尔折射率: 116.0101 cm^3
• 极化性: 45.625362 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.68
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4