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

• ChemBase编号: 771551
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)O)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C21H34N2O3/c1-26-21-8-7-18(13-20(21)25)14-22-10-11-23(19(16-22)9-12-24)15-17-5-3-2-4-6-17/h7-8,13,17,19,24-25H,2-6,9-12,14-16H2,1H3
• InChIKey: PKJLJAQZAUJFFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.015752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.512659
• LogD (pH = 7.4): 0.84728897
• Log P: 2.3619273
• 摩尔折射率: 105.6678 cm^3
• 极化性: 41.44556 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.83
• LOG S: -1.16
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6