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

• ChemBase编号: 598122
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C1(CN(C(=O)c2cnccc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccnc1)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN2O3/c1-2-27-20(26)21(13-16-7-3-4-9-18(16)22)10-6-12-24(15-21)19(25)17-8-5-11-23-14-17/h3-5,7-9,11,14H,2,6,10,12-13,15H2,1H3
• InChIKey: VOPOQFQHFADPGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.057433
• LogD (pH = 7.4): 3.0623121
• Log P: 3.0623748
• 摩尔折射率: 99.9319 cm^3
• 极化性: 38.15012 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: 3.3
• LOG S: -3.17
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4