ethyl 4-[(2-hydroxy-5-phenylphenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 766667
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)OCC)CCN(Cc2cc(ccc2O)c2ccccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(ccc1O)c1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-2-25-20(24)22-12-10-21(11-13-22)15-18-14-17(8-9-19(18)23)16-6-4-3-5-7-16/h3-9,14,23H,2,10-13,15H2,1H3
• InChIKey: UHGBFRIVTMRDRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-hydroxy-5-phenylphenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(2-hydroxy-5-phenylphenyl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(4-hydroxy-3-biphenylyl)methyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.686521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3392451
• LogD (pH = 7.4): 2.9237795
• Log P: 3.0751207
• 摩尔折射率: 98.4113 cm^3
• 极化性: 39.316135 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: 4.37
• LOG S: -4.07
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3