ethyl 3-[(2,4-difluorophenyl)methyl]-1-propanoylpiperidine-3-carboxylate

• ChemBase编号: 563506
• 分子式: C18H23F2NO3
• 平均质量: 339.3769264
• 单一同位素质量: 339.16460004
• SMILES: C1(CN(C(=O)CC)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H23F2NO3/c1-3-16(22)21-9-5-8-18(12-21,17(23)24-4-2)11-13-6-7-14(19)10-15(13)20/h6-7,10H,3-5,8-9,11-12H2,1-2H3
• InChIKey: YEHBMWFOIFGVPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2691104
• LogD (pH = 7.4): 3.2691107
• Log P: 3.2691107
• 摩尔折射率: 86.2616 cm^3
• 极化性: 33.08716 Å^3
• 极化表面积: 46.61 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: 3.43
• LOG S: -3.31
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3