ethyl 3-[(2-fluorophenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 429558
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C1(C(=O)OCC)(Cc2c(F)cccc2)CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccc(n1)C)Cc1ccccc1F
• InChI: InChI=1S/C22H27FN2O2/c1-3-27-21(26)22(14-18-9-4-5-11-20(18)23)12-7-13-25(16-22)15-19-10-6-8-17(2)24-19/h4-6,8-11H,3,7,12-16H2,1-2H3
• InChIKey: LHLXRCOQOGAKRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9546063
• LogD (pH = 7.4): 3.5800319
• Log P: 3.9186213
• 摩尔折射率: 103.6721 cm^3
• 极化性: 40.413414 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: 4.58
• LOG S: -3.79
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5