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

• ChemBase编号: 543961
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: N1(Cc2c(C)cccc2)C(CN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)C(C)C
• InChI: InChI=1S/C17H28N2O/c1-14(2)18-9-10-19(17(13-18)8-11-20)12-16-7-5-4-6-15(16)3/h4-7,14,17,20H,8-13H2,1-3H3
• InChIKey: TZMFLGWVGPEDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-4-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-isopropyl-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-isopropyl-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): -0.71152997
• LogD (pH = 7.4): 0.8987628
• Log P: 2.4781914
• 摩尔折射率: 85.6873 cm^3
• 极化性: 33.480705 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: 3.34
• LOG S: -0.79
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4