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

• ChemBase编号: 703722
• 分子式: C13H18F2N2O
• 平均质量: 256.2916264
• 单一同位素质量: 256.13871965
• SMILES: N1(Cc2cc(c(cc2)F)F)C(CCO)CNCC1
• Canonical SMILES: OCCC1CNCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H18F2N2O/c14-12-2-1-10(7-13(12)15)9-17-5-4-16-8-11(17)3-6-18/h1-2,7,11,16,18H,3-6,8-9H2
• InChIKey: GUXIIDOQCZJWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921757
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9789524
• LogD (pH = 7.4): -0.5488595
• Log P: 1.0937428
• 摩尔折射率: 66.6168 cm^3
• 极化性: 25.516312 Å^3
• 极化表面积: 35.5 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: 2
• Log P: 0.86
• LOG S: -0.8
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4