4-(4-{[3-(2-methylphenyl)phenyl]methyl}piperazin-1-yl)butan-1-ol

• ChemBase编号: 490355
• 分子式: C22H30N2O
• 平均质量: 338.4864
• 单一同位素质量: 338.23581359
• SMILES: c1(c2c(C)cccc2)cc(CN2CCN(CC2)CCCCO)ccc1
• Canonical SMILES: OCCCCN1CCN(CC1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C22H30N2O/c1-19-7-2-3-10-22(19)21-9-6-8-20(17-21)18-24-14-12-23(13-15-24)11-4-5-16-25/h2-3,6-10,17,25H,4-5,11-16,18H2,1H3
• InChIKey: IDOBUGMHPLURMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(2-methylphenyl)phenyl]methyl}piperazin-1-yl)butan-1-ol
• IUPAC传统名: 4-(4-{[3-(2-methylphenyl)phenyl]methyl}piperazin-1-yl)butan-1-ol
• 别名: 4-{4-[(2'-methylbiphenyl-3-yl)methyl]piperazin-1-yl}butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.972566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8361916
• LogD (pH = 7.4): 2.5629544
• Log P: 3.8096292
• 摩尔折射率: 106.6305 cm^3
• 极化性: 42.680233 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: 3.03
• LOG S: -3.25
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7