6-{[2-(piperidin-1-yl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 511691
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1c(N2CCCCC2)cccc1
• Canonical SMILES: O=C1N(Cc2ccccc2N2CCCCC2)Cc2c1cccn2
• InChI: InChI=1S/C19H21N3O/c23-19-16-8-6-10-20-17(16)14-22(19)13-15-7-2-3-9-18(15)21-11-4-1-5-12-21/h2-3,6-10H,1,4-5,11-14H2
• InChIKey: VRQAXCNYBALTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[2-(piperidin-1-yl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-{[2-(piperidin-1-yl)phenyl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-(2-piperidin-1-ylbenzyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.968411
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4883418
• LogD (pH = 7.4): 2.5680327
• Log P: 2.569148
• Molar Refractivity: 91.9885 cm^3
• Polarizability: 34.424095 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: 2
• H Donor: 0
• Log P: 2.95
• LOG S: -3.96
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3