{3-[(2,4-difluorophenyl)methyl]-1-(pyrimidin-2-yl)piperidin-3-yl}methanol

• ChemBase编号: 838068
• 分子式: C17H19F2N3O
• 平均质量: 319.3490664
• 单一同位素质量: 319.14961868
• SMILES: N1(c2ncccn2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccn1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C17H19F2N3O/c18-14-4-3-13(15(19)9-14)10-17(12-23)5-1-8-22(11-17)16-20-6-2-7-21-16/h2-4,6-7,9,23H,1,5,8,10-12H2
• InChIKey: CWBFETPTJJRPBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0106916
• LogD (pH = 7.4): 3.0128825
• Log P: 3.0129106
• 摩尔折射率: 85.0121 cm^3
• 极化性: 31.360666 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 3.12
• LOG S: -4.19
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4