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

• ChemBase编号: 404757
• 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(cc2)F)F)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H28F2N2O2/c1-16-11-17(4-6-22(16)28-2)14-26-9-8-25(15-19(26)7-10-27)13-18-3-5-20(23)21(24)12-18/h3-6,11-12,19,27H,7-10,13-15H2,1-2H3
• InChIKey: UMDLWZUXVZAGRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1386572
• LogD (pH = 7.4): 2.896534
• Log P: 3.557014
• 摩尔折射率: 108.0285 cm^3
• 极化性: 41.18961 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -2.17
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6