2-(1-cyclohexyl-4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 413310
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(C(CN(Cc2cc(c(cc2)OCC)CO)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C22H36N2O3/c1-2-27-22-9-8-18(14-19(22)17-26)15-23-11-12-24(21(16-23)10-13-25)20-6-4-3-5-7-20/h8-9,14,20-21,25-26H,2-7,10-13,15-17H2,1H3
• InChIKey: XICDBHDLDJWHRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.649728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.94504535
• LogD (pH = 7.4): 0.39209017
• Log P: 2.4224443
• 摩尔折射率: 110.5206 cm^3
• 极化性: 43.29632 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: 3.35
• LOG S: -1.53
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6