1-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 554611
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)(ON=C(C1)C)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C1(C)ON=C(C1)C
• InChI: InChI=1S/C17H23N3O3/c1-12-4-5-14(18-11-12)17(22)6-8-20(9-7-17)15(21)16(3)10-13(2)19-23-16/h4-5,11,22H,6-10H2,1-3H3
• InChIKey: KEHVSWKYSYZPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(3,5-dimethyl-4H-1,2-oxazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.39759
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7192259
• LogD (pH = 7.4): 0.8412777
• Log P: 0.8430778
• Molar Refractivity: 85.5367 cm^3
• Polarizability: 33.260902 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -2.49
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2