2-{4-[1-(morpholin-4-yl)ethyl]phenyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 648397
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(c(nc2c(c1)CCC2)c1ccc(C(N2CCOCC2)C)cc1)C(=O)N
• Canonical SMILES: CC(c1ccc(cc1)c1nc2CCCc2cc1C(=O)N)N1CCOCC1
• InChI: InChI=1S/C21H25N3O2/c1-14(24-9-11-26-12-10-24)15-5-7-16(8-6-15)20-18(21(22)25)13-17-3-2-4-19(17)23-20/h5-8,13-14H,2-4,9-12H2,1H3,(H2,22,25)
• InChIKey: KWQAZCDNFMIXOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(morpholin-4-yl)ethyl]phenyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-{4-[1-(morpholin-4-yl)ethyl]phenyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-[4-(1-morpholin-4-ylethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.490195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7241331
• LogD (pH = 7.4): 2.3458529
• Log P: 2.6603622
• Molar Refractivity: 102.2371 cm^3
• Polarizability: 40.40216 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.4
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4