ethyl 3-[(4-fluorophenyl)methyl]-1-propanoylpiperidine-3-carboxylate

• ChemBase编号: 426778
• 分子式: C18H24FNO3
• 平均质量: 321.3864632
• 单一同位素质量: 321.17402185
• SMILES: C1(CN(C(=O)CC)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H24FNO3/c1-3-16(21)20-11-5-10-18(13-20,17(22)23-4-2)12-14-6-8-15(19)9-7-14/h6-9H,3-5,10-13H2,1-2H3
• InChIKey: HYDIVJLWOHWZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-propanoylpiperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-propanoylpiperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-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): 3.1264083
• LogD (pH = 7.4): 3.1264086
• Log P: 3.1264086
• 摩尔折射率: 86.0452 cm^3
• 极化性: 33.35305 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: 3.29
• LOG S: -3.45
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3