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

• ChemBase编号: 490703
• 分子式: C21H36N2O3
• 平均质量: 364.52214
• 单一同位素质量: 364.27259302
• SMILES: N1(C(CN(Cc2cc(c(cc2)OCC)CO)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C21H36N2O3/c1-4-26-21-6-5-18(13-19(21)16-25)14-22-10-11-23(9-7-17(2)3)20(15-22)8-12-24/h5-6,13,17,20,24-25H,4,7-12,14-16H2,1-3H3
• InChIKey: FGBSCCYAXHRSMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[4-ethoxy-3-(hydroxymethyl)benzyl]-1-(3-methylbutyl)-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): -1.03577
• LogD (pH = 7.4): 0.48213
• Log P: 2.234092
• 摩尔折射率: 107.9286 cm^3
• 极化性: 42.184574 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.39
• LOG S: -1.19
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7