6-(1-benzylpiperidin-4-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 379608
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: N1(C(=O)c2c(C1)nccc2)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2c1cccn2)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H21N3O/c23-19-17-7-4-10-20-18(17)14-22(19)16-8-11-21(12-9-16)13-15-5-2-1-3-6-15/h1-7,10,16H,8-9,11-14H2
• InChIKey: YTWAZRBUNGQJEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzylpiperidin-4-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-(1-benzylpiperidin-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-(1-benzylpiperidin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.973195
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1822423
• LogD (pH = 7.4): 0.57935476
• Log P: 1.6375443
• Molar Refractivity: 90.869 cm^3
• Polarizability: 34.81638 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.58
• LOG S: -2.79
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3