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

• ChemBase编号: 579823
• 分子式: C25H28F2N4O
• 平均质量: 438.5128264
• 单一同位素质量: 438.22311798
• SMILES: N1(C(CN(Cc2cnc(nc2)c2c(C)cccc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C25H28F2N4O/c1-18-4-2-3-5-22(18)25-28-13-20(14-29-25)15-30-9-10-31(21(17-30)8-11-32)16-19-6-7-23(26)24(27)12-19/h2-7,12-14,21,32H,8-11,15-17H2,1H3
• InChIKey: YAMUJXLFPWVUJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(3,4-difluorobenzyl)-4-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2039301
• LogD (pH = 7.4): 3.808922
• Log P: 4.118795
• 摩尔折射率: 133.6407 cm^3
• 极化性: 47.140854 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.09
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7