2-{4-[(3-methylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 664159
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: N1(C(CN(Cc2cc(ccc2)C)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C18H30N2O/c1-15(2)12-20-9-8-19(14-18(20)7-10-21)13-17-6-4-5-16(3)11-17/h4-6,11,15,18,21H,7-10,12-14H2,1-3H3
• InChIKey: CMYPGNJEDGFJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-methylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[1-isobutyl-4-(3-methylbenzyl)-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): -0.34150237
• LogD (pH = 7.4): 1.1505144
• Log P: 2.9491115
• 摩尔折射率: 90.2641 cm^3
• 极化性: 35.32657 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: 4.04
• LOG S: -0.88
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5