4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 610196
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: N1(C(=O)c2c(C1)nccc2)C1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1Cc2c(C1=O)cccn2)Nc1ccccc1
• InChI: InChI=1S/C19H20N4O2/c24-18-16-7-4-10-20-17(16)13-23(18)15-8-11-22(12-9-15)19(25)21-14-5-2-1-3-6-14/h1-7,10,15H,8-9,11-13H2,(H,21,25)
• InChIKey: VBTGXCRVCGDRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}-N-phenylpiperidine-1-carboxamide
• Synonyms: 4-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.316142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0470783
• LogD (pH = 7.4): 1.0476565
• Log P: 1.0476644
• Molar Refractivity: 95.6594 cm^3
• Polarizability: 35.627823 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.26
• LOG S: -3.18
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2