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

• ChemBase编号: 592481
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(Cc2cc(O)ccc2)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H32N2O2/c1-23(2,27)11-10-19-6-8-20(9-7-19)17-24-12-14-25(15-13-24)18-21-4-3-5-22(26)16-21/h3-9,16,26-27H,10-15,17-18H2,1-2H3
• InChIKey: LDYXNWCXUCDPDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.442489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.231062
• LogD (pH = 7.4): 3.001067
• Log P: 3.6447542
• 摩尔折射率: 112.4732 cm^3
• 极化性: 43.67475 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.07
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7