1-(1-methyl-1H-pyrazole-5-carbonyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase ID: 690369
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C(=O)N2CCC(Cc3cc(no3)c3ccccc3)(CC2)O)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-23-18(7-10-21-23)19(25)24-11-8-20(26,9-12-24)14-16-13-17(22-27-16)15-5-3-2-4-6-15/h2-7,10,13,26H,8-9,11-12,14H2,1H3
• InChIKey: KKSCRTOQIZXZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazole-5-carbonyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: 1-(2-methylpyrazole-3-carbonyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• Synonyms: 1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-[(3-phenylisoxazol-5-yl)methyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96296436
• LogD (pH = 7.4): 0.96298254
• Log P: 0.9629828
• Molar Refractivity: 112.8863 cm^3
• Polarizability: 39.130337 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.61
• LOG S: -2.66
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 4