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

• ChemBase编号: 547698
• 分子式: C19H22F2N2O
• 平均质量: 332.3875864
• 单一同位素质量: 332.17001977
• SMILES: N1(Cc2c(CO)cccc2)CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N2O/c20-18-6-5-15(11-19(18)21)12-22-7-9-23(10-8-22)13-16-3-1-2-4-17(16)14-24/h1-6,11,24H,7-10,12-14H2
• InChIKey: XDHSHMMHRHFRDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(3,4-difluorophenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(3,4-difluorophenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: (2-{[4-(3,4-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): 0.79183334
• LogD (pH = 7.4): 2.5061343
• Log P: 3.0042894
• 摩尔折射率: 92.5121 cm^3
• 极化性: 35.051872 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: 1.45
• LOG S: -1.85
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5