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

• ChemBase编号: 336011
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(CN(Cc2cc(O)ccc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cccc(c1)O
• InChI: InChI=1S/C19H30N2O2/c22-12-9-18-15-20(14-16-5-4-8-19(23)13-16)10-11-21(18)17-6-2-1-3-7-17/h4-5,8,13,17-18,22-23H,1-3,6-7,9-12,14-15H2
• InChIKey: CJPLTKIBMBVEKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.062805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6722771
• LogD (pH = 7.4): 0.6799375
• Log P: 1.9741967
• 摩尔折射率: 94.4738 cm^3
• 极化性: 37.091995 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -1.11
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5