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

• ChemBase ID: 621037
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(O)ccc1)NC1CCNCC1
• Canonical SMILES: Oc1cccc(c1)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H20N4O/c23-14-3-1-2-12(10-14)16-11-17(21-13-4-7-19-8-5-13)22-18-15(16)6-9-20-18/h1-3,6,9-11,13,19,23H,4-5,7-8H2,(H2,20,21,22)
• InChIKey: DQFNCKSQTSVLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.573003
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.5388633
• LogD (pH = 7.4): -0.2019
• Log P: 1.6136415
• Molar Refractivity: 92.721 cm^3
• Polarizability: 36.71973 Å^3
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.44
• LOG S: -1.95
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 3