6-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 452615
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: C1(=O)N(Cc2c1cccn2)CCCOC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)OCCCN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C16H23N3O2/c1-18-9-5-13(6-10-18)21-11-3-8-19-12-15-14(16(19)20)4-2-7-17-15/h2,4,7,13H,3,5-6,8-12H2,1H3
• InChIKey: VDIDPRJPRDOOFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985957
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2731812
• LogD (pH = 7.4): -1.6770893
• Log P: -0.073944636
• Molar Refractivity: 82.1653 cm^3
• Polarizability: 31.4401 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.13
• LOG S: -2.73
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5