6-[(4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,3-oxazol-2-yl)methoxy]quinoline

• ChemBase ID: 437727
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N1CC2N(CC1)CCCC2
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C22H24N4O3/c27-22(26-11-10-25-9-2-1-5-17(25)13-26)20-14-29-21(24-20)15-28-18-6-7-19-16(12-18)4-3-8-23-19/h3-4,6-8,12,14,17H,1-2,5,9-11,13,15H2
• InChIKey: NUOHKVPJMHZRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,3-oxazol-2-yl)methoxy]quinoline
• IUPAC Traditional name: 6-[(4-{octahydropyrido[1,2-a]piperazine-2-carbonyl}-1,3-oxazol-2-yl)methoxy]quinoline
• Synonyms: 2-({2-[(quinolin-6-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)octahydro-2H-pyrido[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.57751626
• LogD (pH = 7.4): 2.0031533
• Log P: 2.1538558
• Molar Refractivity: 107.4536 cm^3
• Polarizability: 42.668133 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.77
• LOG S: -2.72
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4