2-{4-[(2,5-difluorophenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 462901
• 分子式: C18H28F2N2O
• 平均质量: 326.4245264
• 单一同位素质量: 326.21696997
• SMILES: N1(C(CN(Cc2c(ccc(c2)F)F)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cc(F)ccc1F
• InChI: InChI=1S/C18H28F2N2O/c1-14(2)5-7-22-9-8-21(13-17(22)6-10-23)12-15-11-16(19)3-4-18(15)20/h3-4,11,14,17,23H,5-10,12-13H2,1-2H3
• InChIKey: ZGVIOAWMWYBSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,5-difluorophenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,5-difluorophenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,5-difluorobenzyl)-1-(3-methylbutyl)-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): -0.06689935
• LogD (pH = 7.4): 1.565229
• Log P: 3.087709
• 摩尔折射率: 90.3337 cm^3
• 极化性: 34.684635 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -2.01
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6