2-[4-(2,6-difluoro-3-methylbenzoyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 773173
• 分子式: C21H23F3N2O2
• 平均质量: 392.4147296
• 单一同位素质量: 392.17116265
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CC2)CCO)c(c(ccc1F)C)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)C(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C21H23F3N2O2/c1-14-2-7-18(23)19(20(14)24)21(28)26-10-9-25(17(13-26)8-11-27)12-15-3-5-16(22)6-4-15/h2-7,17,27H,8-13H2,1H3
• InChIKey: XLYHRIMNCZXJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-difluoro-3-methylbenzoyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,6-difluoro-3-methylbenzoyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(2,6-difluoro-3-methylbenzoyl)-1-(4-fluorobenzyl)-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): 2.471858
• LogD (pH = 7.4): 3.1899023
• Log P: 3.2139828
• 摩尔折射率: 102.1108 cm^3
• 极化性: 37.91031 Å^3
• 极化表面积: 43.78 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: 1.18
• LOG S: -3.07
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5