3-(4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)phenol

• ChemBase ID: 673869
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCN(c2cc(O)ccc2)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCN(CC1)c1cccc(c1)O
• InChI: InChI=1S/C19H20N4O2/c1-14-5-6-23-13-17(20-18(23)11-14)19(25)22-9-7-21(8-10-22)15-3-2-4-16(24)12-15/h2-6,11-13,24H,7-10H2,1H3
• InChIKey: IYCXVIFAWUMIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)phenol
• IUPAC Traditional name: 3-(4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)phenol
• Synonyms: 3-{4-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-piperazinyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.769025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3862991
• LogD (pH = 7.4): 2.38958
• Log P: 2.391488
• Molar Refractivity: 98.0069 cm^3
• Polarizability: 35.872063 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -4.85
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 2