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

• ChemBase编号: 489347
• 分子式: C21H27ClN2O
• 平均质量: 358.90488
• 单一同位素质量: 358.18119117
• SMILES: N1(Cc2ccc(c3ccc(cc3)Cl)cc2)CCN(CC1)CCCCO
• Canonical SMILES: OCCCCN1CCN(CC1)Cc1ccc(cc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN2O/c22-21-9-7-20(8-10-21)19-5-3-18(4-6-19)17-24-14-12-23(13-15-24)11-1-2-16-25/h3-10,25H,1-2,11-17H2
• InChIKey: FNJSKHLJFMWBQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[4-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)butan-1-ol
• IUPAC传统名: 4-(4-{[4-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)butan-1-ol
• 别名: 4-{4-[(4'-chlorobiphenyl-4-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): 0.9282717
• LogD (pH = 7.4): 2.655495
• Log P: 3.9002526
• 摩尔折射率: 106.3941 cm^3
• 极化性: 42.6983 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: 3.14
• LOG S: -3.49
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7