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

• ChemBase编号: 679094
• 分子式: C20H34N2O
• 平均质量: 318.49676
• 单一同位素质量: 318.26711372
• SMILES: N1(C(CN(Cc2ccc(cc2)C(C)C)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H34N2O/c1-16(2)13-22-11-10-21(15-20(22)9-12-23)14-18-5-7-19(8-6-18)17(3)4/h5-8,16-17,20,23H,9-15H2,1-4H3
• InChIKey: JGRXDXZLZVXNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-4-{[4-(propan-2-yl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-{4-[(4-isopropylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[1-isobutyl-4-(4-isopropylbenzyl)-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): 0.39728996
• LogD (pH = 7.4): 1.8986979
• Log P: 3.6806993
• 摩尔折射率: 99.4137 cm^3
• 极化性: 39.017242 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: 4.97
• LOG S: -1.55
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5