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

• ChemBase编号: 389509
• 分子式: C23H38N2O3
• 平均质量: 390.55942
• 单一同位素质量: 390.28824309
• SMILES: N1(C(CN(Cc2cc(c(cc2)OCC)CO)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C23H38N2O3/c1-2-28-23-9-8-20(14-21(23)18-27)15-24-11-12-25(22(17-24)10-13-26)16-19-6-4-3-5-7-19/h8-9,14,19,22,26-27H,2-7,10-13,15-18H2,1H3
• InChIKey: GPYWGKJGMHMQMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.649729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6256036
• LogD (pH = 7.4): 0.7226573
• Log P: 2.737457
• 摩尔折射率: 115.2514 cm^3
• 极化性: 45.139618 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.05
• LOG S: -1.67
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7