2-(4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 379670
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(CN(CC1)Cc1ccc(cc1)OCCO)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C21H34N2O3/c24-13-10-20-17-22(11-12-23(20)19-4-2-1-3-5-19)16-18-6-8-21(9-7-18)26-15-14-25/h6-9,19-20,24-25H,1-5,10-17H2
• InChIKey: PBDWCFKOHODMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-{1-cyclohexyl-4-[4-(2-hydroxyethoxy)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.040908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2303919
• LogD (pH = 7.4): 0.09231066
• Log P: 2.1428843
• 摩尔折射率: 105.2484 cm^3
• 极化性: 41.45959 Å^3

Provided by Chembridge

• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -1.54