4-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-2,6-dimethylphenol

• ChemBase编号: 662513
• 分子式: C22H28F2N2O2
• 平均质量: 390.4667264
• 单一同位素质量: 390.21188459
• SMILES: N1(C(CN(Cc2cc(c(c(c2)C)O)C)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C22H28F2N2O2/c1-15-9-18(10-16(2)22(15)28)12-25-6-7-26(19(14-25)5-8-27)13-17-3-4-20(23)21(24)11-17/h3-4,9-11,19,27-28H,5-8,12-14H2,1-2H3
• InChIKey: WVYKJFXJFVUENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-2,6-dimethylphenol
• IUPAC传统名: 4-({4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-2,6-dimethylphenol
• 别名: 4-{[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.212458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4483348
• LogD (pH = 7.4): 3.2129095
• Log P: 3.9245415
• 摩尔折射率: 108.5874 cm^3
• 极化性: 41.044605 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 4.22
• LOG S: -2.26
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6