ethyl 3-[(2,4-difluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 392430
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: C1(C(=O)OCC)(Cc2c(cc(cc2)F)F)CN(Cc2ccncc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccncc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H24F2N2O2/c1-2-27-20(26)21(13-17-4-5-18(22)12-19(17)23)8-3-11-25(15-21)14-16-6-9-24-10-7-16/h4-7,9-10,12H,2-3,8,11,13-15H2,1H3
• InChIKey: NFHHEGCGUICLTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-(4-pyridinylmethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3258502
• LogD (pH = 7.4): 3.0979269
• Log P: 3.8484812
• 摩尔折射率: 99.8192 cm^3
• 极化性: 38.336414 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: 4.22
• LOG S: -2.92
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5