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

• ChemBase编号: 336373
• 分子式: C17H26F2N2O
• 平均质量: 312.3979464
• 单一同位素质量: 312.2013199
• SMILES: N1(C(CN(CC1)CC(C)C)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)CC(C)C
• InChI: InChI=1S/C17H26F2N2O/c1-13(2)10-20-6-7-21(15(12-20)5-8-22)11-14-3-4-16(18)17(19)9-14/h3-4,9,13,15,22H,5-8,10-12H2,1-2H3
• InChIKey: ZQFMBADHSUWNQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42627656
• LogD (pH = 7.4): 1.2112132
• Log P: 2.721094
• 摩尔折射率: 85.6557 cm^3
• 极化性: 32.846405 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -1.74
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5