1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 605261
• Molecular Formular: C20H22N6O3
• Molecular Mass: 394.42708
• Monoisotopic Mass: 394.17533859
• SMILES: c1(CC(=O)N2CC(C(=O)Nc3ccc(c4[nH]ncc4)cc3)CCC2)nonc1C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1nonc1C)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C20H22N6O3/c1-13-18(25-29-24-13)11-19(27)26-10-2-3-15(12-26)20(28)22-16-6-4-14(5-7-16)17-8-9-21-23-17/h4-9,15H,2-3,10-12H2,1H3,(H,21,23)(H,22,28)
• InChIKey: GDUFWTMRBPFYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.103041
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8920314
• LogD (pH = 7.4): 0.8921894
• Log P: 0.8921999
• Molar Refractivity: 108.7776 cm^3
• Polarizability: 40.973175 Å^3
• Polar Surface Area: 117.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.14
• LOG S: -3.04
• Polar Surface Area: 117.01 Å^2
• Rotatable Bonds: 5