ethyl 3-[(4-fluorophenyl)methyl]-1-(quinoline-3-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 766133
• 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(nc2)cccc3)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cnc2c(c1)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H25FN2O3/c1-2-31-24(30)25(15-18-8-10-21(26)11-9-18)12-5-13-28(17-25)23(29)20-14-19-6-3-4-7-22(19)27-16-20/h3-4,6-11,14,16H,2,5,12-13,15,17H2,1H3
• InChIKey: MNBFXBRPGCFDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-(quinoline-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-(quinoline-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-(3-quinolinylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4363537
• LogD (pH = 7.4): 4.437685
• Log P: 4.4377017
• 摩尔折射率: 116.0101 cm^3
• 极化性: 45.628548 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: 4.68
• LOG S: -4.72
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4