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

• ChemBase编号: 452205
• 分子式: C17H26F2N2O
• 平均质量: 312.3979464
• 单一同位素质量: 312.2013199
• SMILES: N1(C(CN(Cc2c(c(F)ccc2)F)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H26F2N2O/c1-13(2)10-21-8-7-20(12-15(21)6-9-22)11-14-4-3-5-16(18)17(14)19/h3-5,13,15,22H,6-12H2,1-2H3
• InChIKey: RPMHBUVBXSDIOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41998497
• LogD (pH = 7.4): 1.2219201
• Log P: 2.721094
• 摩尔折射率: 85.6557 cm^3
• 极化性: 32.84626 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: 3.76
• LOG S: -1.45
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5