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

• ChemBase编号: 785537
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(nc(ccn1)N)N1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(n1)N)Cc1ccccc1F
• InChI: InChI=1S/C17H21FN4O/c18-14-5-2-1-4-13(14)10-17(12-23)7-3-9-22(11-17)16-20-8-6-15(19)21-16/h1-2,4-6,8,23H,3,7,9-12H2,(H2,19,20,21)
• InChIKey: UJSUQTLGBLLZDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3734955
• LogD (pH = 7.4): 2.44935
• Log P: 2.63574
• 摩尔折射率: 89.8096 cm^3
• 极化性: 32.789986 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: 3.11
• LOG S: -4.16
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4