2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 327065
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(CC(=O)N2CCC(c3c(cn[nH]3)CCc3ccccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1CCc1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C23H28N4O2/c1-16-21(17(2)29-26-16)14-22(28)27-12-10-19(11-13-27)23-20(15-24-25-23)9-8-18-6-4-3-5-7-18/h3-7,15,19H,8-14H2,1-2H3,(H,24,25)
• InChIKey: BQTDCSOKGKTUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[4-(2-phenylethyl)-2H-pyrazol-3-yl]piperidin-1-yl}ethanone
• Synonyms: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.210612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9004812
• LogD (pH = 7.4): 2.9006615
• Log P: 2.9006639
• Molar Refractivity: 114.9301 cm^3
• Polarizability: 42.72928 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.57
• LOG S: -5.87
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6