ethyl 3-[(2,4-difluorophenyl)methyl]-1-(propan-2-yl)piperidine-3-carboxylate

• ChemBase编号: 417930
• 分子式: C18H25F2NO2
• 平均质量: 325.3934064
• 单一同位素质量: 325.18533549
• SMILES: C1(C(=O)OCC)(CN(C(C)C)CCC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H25F2NO2/c1-4-23-17(22)18(8-5-9-21(12-18)13(2)3)11-14-6-7-15(19)10-16(14)20/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3
• InChIKey: KAVCUINNWJFGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(propan-2-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-isopropylpiperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-isopropyl-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1160647
• LogD (pH = 7.4): 2.831912
• Log P: 4.115063
• 摩尔折射率: 86.5309 cm^3
• 极化性: 33.334538 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 4.69
• LOG S: -2.54
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3