2-chloro-4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-methoxyphenol

• ChemBase编号: 351578
• 分子式: C20H31ClN2O3
• 平均质量: 382.92474
• 单一同位素质量: 382.20232054
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)Cl)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C20H31ClN2O3/c1-26-19-12-15(11-18(21)20(19)25)13-22-8-9-23(17(14-22)7-10-24)16-5-3-2-4-6-16/h11-12,16-17,24-25H,2-10,13-14H2,1H3
• InChIKey: MZTWCCZSMPTOAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.72
• LOG S: -1.6
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 105.7418 cm^3
• 极化性: 41.495346 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.365112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16248879
• LogD (pH = 7.4): 1.2796379
• Log P: 2.096989