{3-[(2,4-difluorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl}methanol

• ChemBase编号: 636975
• 分子式: C19H20F2N4O
• 平均质量: 358.3851064
• 单一同位素质量: 358.16051772
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1cc[nH]2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H20F2N4O/c20-14-3-2-13(16(21)8-14)9-19(11-26)5-1-7-25(10-19)18-15-4-6-22-17(15)23-12-24-18/h2-4,6,8,12,26H,1,5,7,9-11H2,(H,22,23,24)
• InChIKey: VGLQLVKIPMRGJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl}methanol
• 别名: [3-(2,4-difluorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.548995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8960767
• LogD (pH = 7.4): 3.2009168
• Log P: 3.3948061
• 摩尔折射率: 96.4187 cm^3
• 极化性: 35.87648 Å^3
• 极化表面积: 65.04 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: 2.7
• LOG S: -4.12
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4