4-(5-methylpyridin-2-yl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-ol

• ChemBase ID: 760412
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)14-10-15(24-20-14)17(22)21-8-6-18(23,7-9-21)16-5-4-13(3)11-19-16/h4-5,10-12,23H,6-9H2,1-3H3
• InChIKey: CEPKVSIVZLJRGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylpyridin-2-yl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-ol
• IUPAC Traditional name: 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-[(3-isopropylisoxazol-5-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4599872
• LogD (pH = 7.4): 1.5768443
• Log P: 1.5785778
• Molar Refractivity: 90.781 cm^3
• Polarizability: 34.183384 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.26
• LOG S: -2.69
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3