1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 331044
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-15-8-9-18(23-14-15)22(27)10-12-25(13-11-22)21(26)19-16(2)28-24-20(19)17-6-4-3-5-7-17/h3-9,14,27H,10-13H2,1-2H3
• InChIKey: QMSPECRFJPPUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3977304
• LogD (pH = 7.4): 2.5145879
• Log P: 2.5163214
• Molar Refractivity: 107.0245 cm^3
• Polarizability: 41.419273 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: 0.37
• LOG S: -2.27
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3