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

• ChemBase编号: 644537
• 分子式: C14H20F2N2O
• 平均质量: 270.3182064
• 单一同位素质量: 270.15436971
• SMILES: N1(Cc2c(c(F)ccc2)F)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc(c1F)F
• InChI: InChI=1S/C14H20F2N2O/c1-17-6-7-18(10-12(17)5-8-19)9-11-3-2-4-13(15)14(11)16/h2-4,12,19H,5-10H2,1H3
• InChIKey: LYONPMWCRZCWSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0100578
• LogD (pH = 7.4): 0.7562846
• Log P: 1.4767908
• 摩尔折射率: 71.9115 cm^3
• 极化性: 27.346273 Å^3
• 极化表面积: 26.71 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: 2.3
• LOG S: -0.61
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4