2-(4-fluorophenyl)-2-hydroxy-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 725092
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)(N1CCN(Cc2c(C)cccc2)CC1)C(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCN(CC1)Cc1ccccc1C)O
• InChI: InChI=1S/C20H23FN2O2/c1-15-4-2-3-5-17(15)14-22-10-12-23(13-11-22)20(25)19(24)16-6-8-18(21)9-7-16/h2-9,19,24H,10-14H2,1H3
• InChIKey: DUKBIPDLUSKQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethanone
• 别名: 1-(4-fluorophenyl)-2-[4-(2-methylbenzyl)-1-piperazinyl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.413825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1284312
• LogD (pH = 7.4): 2.576888
• Log P: 2.763961
• 摩尔折射率: 96.2397 cm^3
• 极化性: 36.84672 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.05
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4