1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 627759
• 分子式: C19H18F3N3O
• 平均质量: 361.3609296
• 单一同位素质量: 361.14019687
• SMILES: n1c(N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)ccc2c1[nH]cc2
• Canonical SMILES: FC(c1cccc(c1)C1(O)CCN(CC1)c1ccc2c(n1)[nH]cc2)(F)F
• InChI: InChI=1S/C19H18F3N3O/c20-19(21,22)15-3-1-2-14(12-15)18(26)7-10-25(11-8-18)16-5-4-13-6-9-23-17(13)24-16/h1-6,9,12,26H,7-8,10-11H2,(H,23,24)
• InChIKey: AGCKFMKTVJMWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.91857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2212074
• LogD (pH = 7.4): 3.7538874
• Log P: 3.7684488
• 摩尔折射率: 93.8825 cm^3
• 极化性: 34.789066 Å^3
• 极化表面积: 52.15 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: 2
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.19
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 2