2-[1-(cyclohexylmethyl)-4-{[5-(hydroxymethyl)furan-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 843035
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(C(CN(Cc2oc(cc2)CO)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(o1)CO
• InChI: InChI=1S/C19H32N2O3/c22-11-8-17-13-20(14-18-6-7-19(15-23)24-18)9-10-21(17)12-16-4-2-1-3-5-16/h6-7,16-17,22-23H,1-5,8-15H2
• InChIKey: WEPNMZGPCWWMLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-{[5-(hydroxymethyl)furan-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-{[5-(hydroxymethyl)furan-2-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(cyclohexylmethyl)-4-{[5-(hydroxymethyl)-2-furyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 13.723262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7123666
• LogD (pH = 7.4): -0.14827806
• Log P: 1.5185683
• 摩尔折射率: 96.308 cm^3
• 极化性: 37.642235 Å^3
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -0.96
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 7