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

• ChemBase编号: 698316
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(C(CN(Cc2ccc(c3c(C)cccc3)cc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C21H28N2O/c1-17-5-3-4-6-21(17)19-9-7-18(8-10-19)15-23-13-12-22(2)20(16-23)11-14-24/h3-10,20,24H,11-16H2,1-2H3
• InChIKey: LOZMAUVVWDBWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4-{[4-(2-methylphenyl)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-methyl-4-{[4-(2-methylphenyl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-methyl-4-[(2'-methyl-4-biphenylyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3749488
• LogD (pH = 7.4): 2.1006422
• Log P: 3.3520336
• 摩尔折射率: 101.6561 cm^3
• 极化性: 40.832943 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: 4.17
• LOG S: -1.8
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5