2-[4-(cyclohexylmethyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 705222
• 分子式: C18H34N2O
• 平均质量: 294.47536
• 单一同位素质量: 294.26711372
• SMILES: N1(C(CN(CC2CCCCC2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)CC1CCCCC1
• InChI: InChI=1S/C18H34N2O/c1-16(2)8-10-20-12-11-19(15-18(20)9-13-21)14-17-6-4-3-5-7-17/h8,17-18,21H,3-7,9-15H2,1-2H3
• InChIKey: QPCWDXVXZUJVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclohexylmethyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(cyclohexylmethyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
• 别名: 2-[4-(cyclohexylmethyl)-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42954594
• LogD (pH = 7.4): 0.90187025
• Log P: 2.9424431
• 摩尔折射率: 91.7293 cm^3
• 极化性: 35.882507 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -1.97
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6