1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 660009
• 分子式: C18H17F3N4O
• 平均质量: 362.3489896
• 单一同位素质量: 362.13544584
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)c1ncnc2c1cc[nH]2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O/c19-18(20,21)13-3-1-2-12(10-13)17(26)5-8-25(9-6-17)16-14-4-7-22-15(14)23-11-24-16/h1-4,7,10-11,26H,5-6,8-9H2,(H,22,23,24)
• InChIKey: XBRKEQMOSRQYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.407741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5621262
• LogD (pH = 7.4): 2.867763
• Log P: 3.0626109
• 摩尔折射率: 92.7037 cm^3
• 极化性: 33.952583 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.02
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3