2-(1-methyl-4-{[4-(2-methylpropyl)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 485003
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: N1(C(CN(Cc2ccc(CC(C)C)cc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C18H30N2O/c1-15(2)12-16-4-6-17(7-5-16)13-20-10-9-19(3)18(14-20)8-11-21/h4-7,15,18,21H,8-14H2,1-3H3
• InChIKey: OPGPUNMYXBDLFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.053560354
• LogD (pH = 7.4): 1.6848165
• Log P: 2.8809648
• 摩尔折射率: 90.2705 cm^3
• 极化性: 35.325317 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: 3.95
• LOG S: -0.72
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5