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

• ChemBase编号: 602634
• 分子式: C24H26F2N4O2
• 平均质量: 440.4856464
• 单一同位素质量: 440.20238253
• SMILES: N1(C(CN(Cc2ccc(Oc3ncccn3)cc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C24H26F2N4O2/c25-22-7-4-19(14-23(22)26)16-30-12-11-29(17-20(30)8-13-31)15-18-2-5-21(6-3-18)32-24-27-9-1-10-28-24/h1-7,9-10,14,20,31H,8,11-13,15-17H2
• InChIKey: SLNPATYXOBOECV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-4-[4-(2-pyrimidinyloxy)benzyl]-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): 1.2566558
• LogD (pH = 7.4): 2.967535
• Log P: 3.4568267
• 摩尔折射率: 119.3752 cm^3
• 极化性: 45.465946 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.64
• LOG S: -2.44
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8