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

• ChemBase编号: 336880
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)C)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C19H32N2O2/c1-15(2)12-21-9-8-20(14-18(21)7-10-22)13-17-5-6-19(23-4)16(3)11-17/h5-6,11,15,18,22H,7-10,12-14H2,1-4H3
• InChIKey: VDMHZFPADMSRMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48710755
• LogD (pH = 7.4): 1.019806
• Log P: 2.7914402
• 摩尔折射率: 96.7273 cm^3
• 极化性: 37.821507 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: 3.87
• LOG S: -0.93
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5