[1-(2-aminopyrimidin-4-yl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 718703
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: n1c(N2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)ccnc1N
• Canonical SMILES: OCC1(CCCN(C1)c1ccnc(n1)N)Cc1ccc(cc1F)F
• InChI: InChI=1S/C17H20F2N4O/c18-13-3-2-12(14(19)8-13)9-17(11-24)5-1-7-23(10-17)15-4-6-21-16(20)22-15/h2-4,6,8,24H,1,5,7,9-11H2,(H2,20,21,22)
• InChIKey: UALVIJLWKHMVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-aminopyrimidin-4-yl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(2-aminopyrimidin-4-yl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(2-aminopyrimidin-4-yl)-3-(2,4-difluorobenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.052255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4631425
• LogD (pH = 7.4): 2.531883
• Log P: 2.7784421
• 摩尔折射率: 90.026 cm^3
• 极化性: 32.518764 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.56
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4