4-({4-methyl-5-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase ID: 747120
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nocc2)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(c1ccon1)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H24N6O3/c1-21-15(12-22-7-10-25-11-8-22)18-19-16(21)13-2-5-23(6-3-13)17(24)14-4-9-26-20-14/h4,9,13H,2-3,5-8,10-12H2,1H3
• InChIKey: XJNKAIUKLPQMSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-methyl-5-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC Traditional name: 4-({4-methyl-5-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• Synonyms: 4-({5-[1-(isoxazol-3-ylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7113506
• LogD (pH = 7.4): -0.64568675
• Log P: -0.644782
• Molar Refractivity: 97.2486 cm^3
• Polarizability: 35.7203 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.86
• LOG S: -1.55
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 4