4-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carbonyl}phenol

• ChemBase编号: 466865
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(=O)c2ccc(cc2)O)CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C22H28N2O4/c1-2-28-21-9-3-17(4-10-21)15-23-12-13-24(16-19(23)11-14-25)22(27)18-5-7-20(26)8-6-18/h3-10,19,25-26H,2,11-16H2,1H3
• InChIKey: QNQCDSIZEKPYKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carbonyl}phenol
• IUPAC传统名: 4-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carbonyl}phenol
• 别名: 4-{[4-(4-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.468165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9146822
• LogD (pH = 7.4): 2.047978
• Log P: 2.0171876
• 摩尔折射率: 109.6131 cm^3
• 极化性: 42.022346 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.67
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7