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

• ChemBase编号: 637998
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(CN(Cc2cc(OCCO)ccc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C21H34N2O3/c24-12-9-20-17-22(10-11-23(20)19-6-2-1-3-7-19)16-18-5-4-8-21(15-18)26-14-13-25/h4-5,8,15,19-20,24-25H,1-3,6-7,9-14,16-17H2
• InChIKey: QKFNEABTSLDDIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2225698
• LogD (pH = 7.4): 0.12066303
• Log P: 2.1428843
• 摩尔折射率: 105.2484 cm^3
• 极化性: 41.459625 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -1.08
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8