4-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 748782
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)OC)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C22H36N2O4/c1-27-20-12-18(13-21(28-2)22(20)26)14-23-9-10-24(19(16-23)8-11-25)15-17-6-4-3-5-7-17/h12-13,17,19,25-26H,3-11,14-16H2,1-2H3
• InChIKey: WZWFRHJCSXBFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,6-dimethoxyphenol
• 别名: 4-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.01249
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.65646964
• LogD (pH = 7.4): 0.7311075
• Log P: 1.9948895
• 摩尔折射率: 112.131 cm^3
• 极化性: 43.963665 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.61
• LOG S: -1.12
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6