ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 844058
• 分子式: C25H30FNO4
• 平均质量: 427.5084032
• 单一同位素质量: 427.21588667
• SMILES: C1(CN(C(=O)CCc2c(OC)cccc2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1ccccc1OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H30FNO4/c1-3-31-24(29)25(17-19-9-12-21(26)13-10-19)15-6-16-27(18-25)23(28)14-11-20-7-4-5-8-22(20)30-2/h4-5,7-10,12-13H,3,6,11,14-18H2,1-2H3
• InChIKey: MBJUFXYRJNQKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-[3-(2-methoxyphenyl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5471096
• LogD (pH = 7.4): 4.54711
• Log P: 4.54711
• 摩尔折射率: 117.2044 cm^3
• 极化性: 45.44521 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.39
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6