5-[(4-hydroxypiperidin-1-yl)methyl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 540804
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCc1nc(sc1)C(C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C17H24N4O3S/c1-11(2)17-19-12(10-25-17)8-18-16(23)15-7-14(24-20-15)9-21-5-3-13(22)4-6-21/h7,10-11,13,22H,3-6,8-9H2,1-2H3,(H,18,23)
• InChIKey: BAAWSKYXVLYBCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.024221
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.57615507
• LogD (pH = 7.4): 0.69660836
• Log P: 0.80874
• Molar Refractivity: 96.1885 cm^3
• Polarizability: 36.356464 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: -0.74
• LOG S: -2.54