2-[2-(benzyloxy)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 635204
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1(c(nc2c(c1)CCC2)CCOCc1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1CCOCc1ccccc1
• InChI: InChI=1S/C18H20N2O2/c19-18(21)15-11-14-7-4-8-16(14)20-17(15)9-10-22-12-13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H2,19,21)
• InChIKey: BGTASQSPOIULQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[2-(benzyloxy)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-[2-(benzyloxy)ethyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3092186
• LogD (pH = 7.4): 2.4051743
• Log P: 2.4065497
• Molar Refractivity: 85.7938 cm^3
• Polarizability: 32.631527 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -3.92
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 6