1-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 470836
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2ON=C(C2)CC)CC1)c1ccccc1
• Canonical SMILES: CCC1=NOC(C1)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-2-16-12-18(26-23-16)20(25)24-10-8-15(9-11-24)19-17(13-21-22-19)14-6-4-3-5-7-14/h3-7,13,15,18H,2,8-12H2,1H3,(H,21,22)
• InChIKey: ZRWMXIDHHMAGME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(4-phenyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(3-ethyl-4,5-dihydroisoxazol-5-yl)carbonyl]-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.256494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5176034
• LogD (pH = 7.4): 2.5274658
• Log P: 2.527593
• Molar Refractivity: 100.2752 cm^3
• Polarizability: 39.511036 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -4.76
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4