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

• ChemBase编号: 479077
• 分子式: C20H34N2O2
• 平均质量: 334.49616
• 单一同位素质量: 334.26202834
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(CC1)CC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)CC(C)C
• InChI: InChI=1S/C20H34N2O2/c1-15(2)12-21-9-10-22(19(14-21)8-11-23)13-18-6-7-20(24-5)17(4)16(18)3/h6-7,15,19,23H,8-14H2,1-5H3
• InChIKey: GROSRWYDWQZNSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-isobutyl-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06517212
• LogD (pH = 7.4): 1.6227325
• Log P: 3.3048615
• 摩尔折射率: 101.7685 cm^3
• 极化性: 39.58768 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -1.59
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5