[2-({4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 729593
• 分子式: C19H22F2N2O
• 平均质量: 332.3875864
• 单一同位素质量: 332.17001977
• SMILES: c1(CN2CCN(Cc3c(CO)cccc3)CC2)c(F)cccc1F
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C19H22F2N2O/c20-18-6-3-7-19(21)17(18)13-23-10-8-22(9-11-23)12-15-4-1-2-5-16(15)14-24/h1-7,24H,8-14H2
• InChIKey: OJHBWMYYOSYMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: (2-{[4-(2,6-difluorobenzyl)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): 1.022105
• LogD (pH = 7.4): 2.655578
• Log P: 3.0042894
• 摩尔折射率: 92.5121 cm^3
• 极化性: 35.053745 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: 1.58
• LOG S: -1.97
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5