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

• ChemBase ID: 842891
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C2(CCNCC2)O)cc1)N
• Canonical SMILES: Nc1nc2[nH]ccc2c(c1)c1ccc(cc1)C1(O)CCNCC1
• InChI: InChI=1S/C18H20N4O/c19-16-11-15(14-5-8-21-17(14)22-16)12-1-3-13(4-2-12)18(23)6-9-20-10-7-18/h1-5,8,11,20,23H,6-7,9-10H2,(H3,19,21,22)
• InChIKey: GSJATJHLPRFDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)piperidin-4-ol
• IUPAC Traditional name: 4-(4-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)piperidin-4-ol
• Synonyms: 4-[4-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.942485
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.5350757
• LogD (pH = 7.4): -0.5719585
• Log P: 1.4347315
• Molar Refractivity: 91.9522 cm^3
• Polarizability: 36.727806 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.02
• LOG S: -2.17
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 2