ethyl 3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 363750
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C1(C(=O)OCC)(Cc2c(F)cccc2)CN(Cc2cnccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccnc1)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN2O2/c1-2-26-20(25)21(13-18-8-3-4-9-19(18)22)10-6-12-24(16-21)15-17-7-5-11-23-14-17/h3-5,7-9,11,14H,2,6,10,12-13,15-16H2,1H3
• InChIKey: WOROSMYCTPAWTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-(3-pyridinylmethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1587638
• LogD (pH = 7.4): 2.9304583
• Log P: 3.705779
• 摩尔折射率: 99.6028 cm^3
• 极化性: 38.6483 Å^3
• 极化表面积: 42.43 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: 4.08
• LOG S: -2.56
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5