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

• ChemBase编号: 766393
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(Cc2c(C)cccc2)C(CN(CC1)C1CCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)C1CCC1
• InChI: InChI=1S/C18H28N2O/c1-15-5-2-3-6-16(15)13-19-10-11-20(17-7-4-8-17)14-18(19)9-12-21/h2-3,5-6,17-18,21H,4,7-14H2,1H3
• InChIKey: VSFMJRTYOLLJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-cyclobutyl-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-cyclobutyl-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-cyclobutyl-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): -0.54472697
• LogD (pH = 7.4): 1.088186
• Log P: 2.6149416
• 摩尔折射率: 88.3321 cm^3
• 极化性: 34.588665 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: 3.21
• LOG S: -1.87
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5