3,5-dimethyl-N-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl}-1,2-oxazole-4-carboxamide

• ChemBase ID: 769954
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(C(=O)NCC2CCN(Cc3cnccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(c1c(C)noc1C)NCC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H24N4O2/c1-13-17(14(2)24-21-13)18(23)20-11-15-5-8-22(9-6-15)12-16-4-3-7-19-10-16/h3-4,7,10,15H,5-6,8-9,11-12H2,1-2H3,(H,20,23)
• InChIKey: MRBWFQNPJDWTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl}-1,2-oxazole-4-carboxamide
• Synonyms: 3,5-dimethyl-N-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl}isoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.340648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0697777
• LogD (pH = 7.4): -0.30658048
• Log P: 0.73724663
• Molar Refractivity: 93.9411 cm^3
• Polarizability: 35.06672 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.67
• LOG S: -0.87
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5