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

• ChemBase编号: 353794
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N1CCN(c2cc(O)ccc2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H28N2O3/c1-22(2,27)10-9-17-5-3-6-18(15-17)21(26)24-13-11-23(12-14-24)19-7-4-8-20(25)16-19/h3-8,15-16,25,27H,9-14H2,1-2H3
• InChIKey: OHNGDUDDRBPTHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.769023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3685522
• LogD (pH = 7.4): 3.3670971
• Log P: 3.3689444
• 摩尔折射率: 108.6882 cm^3
• 极化性: 40.883823 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: 1.23
• LOG S: -2.94
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5