4-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 395808
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: N1(C(CN(Cc2ccc(cc2)O)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H30N2O2/c1-18(2,3)14-20-10-9-19(13-16(20)8-11-21)12-15-4-6-17(22)7-5-15/h4-7,16,21-22H,8-14H2,1-3H3
• InChIKey: UQMONCGXMBYCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 4-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenol
• 别名: 4-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• LogD (pH = 5.5): -0.69226974
• LogD (pH = 7.4): 0.8971189
• Log P: 2.07845
• 摩尔折射率: 91.6019 cm^3
• 极化性: 35.981403 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.635339
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 3.28
• LOG S: -0.91
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2