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

• ChemBase编号: 546048
• 分子式: C20H25FN2O
• 平均质量: 328.4237032
• 单一同位素质量: 328.19509165
• SMILES: N1(Cc2c(c3ccc(cc3)F)cccc2)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccccc1c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN2O/c1-22-11-12-23(15-19(22)10-13-24)14-17-4-2-3-5-20(17)16-6-8-18(21)9-7-16/h2-9,19,24H,10-15H2,1H3
• InChIKey: GPRNOKXNRDUYBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-fluorophenyl)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(4-fluorophenyl)phenyl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-{4-[(4'-fluoro-2-biphenylyl)methyl]-1-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): -0.10655666
• LogD (pH = 7.4): 1.5720581
• Log P: 2.9813142
• 摩尔折射率: 96.8313 cm^3
• 极化性: 38.62363 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: 3.82
• LOG S: -1.69
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5