ethyl 1-{[5-(4-fluorophenyl)-2-hydroxyphenyl]methyl}piperidine-2-carboxylate

• ChemBase编号: 861160
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: N1(Cc2cc(c3ccc(cc3)F)ccc2O)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cc(ccc1O)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO3/c1-2-26-21(25)19-5-3-4-12-23(19)14-17-13-16(8-11-20(17)24)15-6-9-18(22)10-7-15/h6-11,13,19,24H,2-5,12,14H2,1H3
• InChIKey: DKDBRQAEHVSRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[5-(4-fluorophenyl)-2-hydroxyphenyl]methyl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{[5-(4-fluorophenyl)-2-hydroxyphenyl]methyl}piperidine-2-carboxylate
• 别名: ethyl 1-[(4'-fluoro-4-hydroxy-3-biphenylyl)methyl]-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.714209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4110143
• LogD (pH = 7.4): 4.022612
• Log P: 4.196213
• 摩尔折射率: 99.4238 cm^3
• 极化性: 39.652428 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 5.07
• LOG S: -4.57
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4