1-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 694226
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N1(C(=O)Cc2c(C)cccc2)CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C22H27FN2O2/c1-17-4-2-3-5-19(17)14-22(27)25-12-11-24(21(16-25)10-13-26)15-18-6-8-20(23)9-7-18/h2-9,21,26H,10-16H2,1H3
• InChIKey: GBKUOOXVZCXMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-2-(2-methylphenyl)ethanone
• 别名: 2-{1-(4-fluorobenzyl)-4-[(2-methylphenyl)acetyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8169963
• LogD (pH = 7.4): 2.850537
• Log P: 2.9087443
• 摩尔折射率: 105.7294 cm^3
• 极化性: 40.531406 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.34
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6