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

• ChemBase编号: 419091
• 分子式: C18H28F2N2O
• 平均质量: 326.4245264
• 单一同位素质量: 326.21696997
• SMILES: N1(C(CN(Cc2cc(cc(c2)F)F)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H28F2N2O/c1-14(2)3-5-22-7-6-21(13-18(22)4-8-23)12-15-9-16(19)11-17(20)10-15/h9-11,14,18,23H,3-8,12-13H2,1-2H3
• InChIKey: UOHVQVSJEFPZRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-difluorophenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-difluorophenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3,5-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): -0.120347485
• LogD (pH = 7.4): 1.4664997
• Log P: 3.087709
• 摩尔折射率: 90.3337 cm^3
• 极化性: 34.684357 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: -1.69
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6