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

• ChemBase编号: 413620
• 分子式: C20H24F2N2O
• 平均质量: 346.4141664
• 单一同位素质量: 346.18566984
• SMILES: c1(c(c(c(cc1)C)F)F)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C20H24F2N2O/c1-15-6-7-17(20(22)19(15)21)13-24-10-8-23(9-11-24)12-16-4-2-3-5-18(16)14-25/h2-7,25H,8-14H2,1H3
• InChIKey: FXFFVKLPOLKPHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(2,3-difluoro-4-methylphenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(2,3-difluoro-4-methylphenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: (2-{[4-(2,3-difluoro-4-methylbenzyl)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): 1.4127612
• LogD (pH = 7.4): 3.093579
• Log P: 3.5177107
• 摩尔折射率: 97.5533 cm^3
• 极化性: 36.8156 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: 1.91
• LOG S: -2.35
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5