2-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-1-yl}phenol

• ChemBase编号: 835501
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N1CCN(c2c(O)cccc2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C22H28N2O3/c1-22(2,27)11-10-17-6-5-7-18(16-17)21(26)24-14-12-23(13-15-24)19-8-3-4-9-20(19)25/h3-9,16,25,27H,10-15H2,1-2H3
• InChIKey: QKRNCEWRXZYFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-1-yl}phenol
• IUPAC传统名: 2-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-1-yl}phenol
• 别名: 2-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.198192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3686366
• LogD (pH = 7.4): 3.3682525
• Log P: 3.3689444
• 摩尔折射率: 108.6882 cm^3
• 极化性: 40.88478 Å^3
• 极化表面积: 64.01 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: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.78
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5