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

• ChemBase编号: 327674
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)O)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C20H32N2O3/c1-25-20-8-7-16(13-19(20)24)14-21-10-11-22(18(15-21)9-12-23)17-5-3-2-4-6-17/h7-8,13,17-18,23-24H,2-6,9-12,14-15H2,1H3
• InChIKey: ZAGCLZUHUJRZRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.022422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.83182174
• LogD (pH = 7.4): 0.5180775
• Log P: 2.042919
• 摩尔折射率: 100.937 cm^3
• 极化性: 39.602924 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: 3.12
• LOG S: -0.99
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5