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

• ChemBase编号: 400619
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(C(CN(CC1)CC(C)C)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)CC(C)C
• InChI: InChI=1S/C19H32N2O2/c1-15(2)12-20-8-9-21(18(14-20)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: CAIBUMYYFAMSBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-isobutyl-1-(4-methoxy-3-methylbenzyl)-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): -0.43252373
• LogD (pH = 7.4): 1.1404599
• 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: 3.81
• LOG S: -1.51
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5