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

• ChemBase编号: 532042
• 分子式: C20H34N2O
• 平均质量: 318.49676
• 单一同位素质量: 318.26711372
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H34N2O/c1-17(2)15-21-11-13-22(14-12-21)16-19-7-5-18(6-8-19)9-10-20(3,4)23/h5-8,17,23H,9-16H2,1-4H3
• InChIKey: WQDOVDGVPSKXDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[4-(2-methylpropyl)piperazin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[4-(2-methylpropyl)piperazin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 4-{4-[(4-isobutyl-1-piperazinyl)methyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43833375
• LogD (pH = 7.4): 2.0042493
• Log P: 3.6690972
• 摩尔折射率: 99.6239 cm^3
• 极化性: 39.017757 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: 2.69
• LOG S: -2.81
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7