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

• ChemBase编号: 700479
• 分子式: C20H31ClN2O3
• 平均质量: 382.92474
• 单一同位素质量: 382.20232054
• SMILES: N1(C(CN(Cc2c(cc(c(c2)OC)O)Cl)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cc(OC)c(cc1Cl)O
• InChI: InChI=1S/C20H31ClN2O3/c1-26-20-11-15(18(21)12-19(20)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: GDEMTWPLPJSOBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-chloro-4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenol
• 别名: 5-chloro-4-{[4-cyclohexyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.888175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18631986
• LogD (pH = 7.4): 1.2446364
• Log P: 2.4317298
• 摩尔折射率: 105.7418 cm^3
• 极化性: 41.473392 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.05
• LOG S: -1.97
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5