2-{4-cycloheptyl-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 380839
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N1(Cc2c(C)cccc2)C(CN(CC1)C1CCCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)C1CCCCCC1
• InChI: InChI=1S/C21H34N2O/c1-18-8-6-7-9-19(18)16-22-13-14-23(17-21(22)12-15-24)20-10-4-2-3-5-11-20/h6-9,20-21,24H,2-5,10-17H2,1H3
• InChIKey: NUCZWUZBBUVJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-cycloheptyl-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-cycloheptyl-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-cycloheptyl-1-(2-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5414786
• LogD (pH = 7.4): 1.771088
• Log P: 3.9486475
• 摩尔折射率: 102.1351 cm^3
• 极化性: 40.126472 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.88
• LOG S: -2.19
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5