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

• ChemBase编号: 845243
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N1(C(=O)OCC)CCN(Cc2cc(c3ccc(cc3)F)ccc2O)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(ccc1O)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c1-2-26-20(25)23-11-9-22(10-12-23)14-17-13-16(5-8-19(17)24)15-3-6-18(21)7-4-15/h3-8,13,24H,2,9-12,14H2,1H3
• InChIKey: CVIFGAPCLFBVOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.699822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.508815
• LogD (pH = 7.4): 3.0838318
• Log P: 3.230039
• 摩尔折射率: 98.6277 cm^3
• 极化性: 38.946594 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -4.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3