(2-{[4-(2,3-difluoro-4-methylbenzoyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 766604
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: c1(C(=O)N2CCN(Cc3c(CO)cccc3)CC2)c(c(c(cc1)C)F)F
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)c1ccc(c(c1F)F)C
• InChI: InChI=1S/C20H22F2N2O2/c1-14-6-7-17(19(22)18(14)21)20(26)24-10-8-23(9-11-24)12-15-4-2-3-5-16(15)13-25/h2-7,25H,8-13H2,1H3
• InChIKey: KFINLWNEMBJGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(2,3-difluoro-4-methylbenzoyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-(2,3-difluoro-4-methylbenzoyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: (2-{[4-(2,3-difluoro-4-methylbenzoyl)piperazin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8949944
• LogD (pH = 7.4): 2.8298712
• Log P: 2.8743064
• 摩尔折射率: 97.8824 cm^3
• 极化性: 36.331276 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: 2.78
• LOG S: -4.21
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4