2-{4-[(2-chloro-6-fluorophenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 667352
• 分子式: C17H26ClFN2O
• 平均质量: 328.8525432
• 单一同位素质量: 328.17176936
• SMILES: c1(CN2CC(N(CC(C)C)CC2)CCO)c(F)cccc1Cl
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H26ClFN2O/c1-13(2)10-21-8-7-20(11-14(21)6-9-22)12-15-16(18)4-3-5-17(15)19/h3-5,13-14,22H,6-12H2,1-2H3
• InChIKey: ZDHOQMNDHRSERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-6-fluorophenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-6-fluorophenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2-chloro-6-fluorobenzyl)-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): 0.06610188
• LogD (pH = 7.4): 1.7244055
• Log P: 3.1824367
• 摩尔折射率: 90.2441 cm^3
• 极化性: 35.056393 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: 4.4
• LOG S: -1.63
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5