2-[1-(3-methylbutyl)-4-[(4-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 363698
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: N1(C(CN(Cc2ccc(cc2)C)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H32N2O/c1-16(2)8-10-21-12-11-20(15-19(21)9-13-22)14-18-6-4-17(3)5-7-18/h4-7,16,19,22H,8-15H2,1-3H3
• InChIKey: REKGHGWPVXXAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-4-[(4-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbutyl)-4-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(4-methylbenzyl)-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.016813038
• LogD (pH = 7.4): 1.4961658
• Log P: 3.3157265
• 摩尔折射率: 94.9421 cm^3
• 极化性: 37.172714 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -1.54
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6