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

• ChemBase编号: 655578
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H28N2O/c1-17(2,20)9-8-15-4-6-16(7-5-15)14-19-12-10-18(3)11-13-19/h4-7,20H,8-14H2,1-3H3
• InChIKey: RYJNKNNFKUKLHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-{4-[(4-methyl-1-piperazinyl)methyl]phenyl}-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): -0.47715318
• LogD (pH = 7.4): 1.2694719
• Log P: 2.424794
• 摩尔折射率: 85.8797 cm^3
• 极化性: 33.47922 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5