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

• ChemBase ID: 644856
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1c(noc1C)C1CCN(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1noc(n1)C)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C18H20N6O2/c1-12-20-17(23-26-12)14-7-10-24(11-8-14)18(25)21-15-4-2-13(3-5-15)16-6-9-19-22-16/h2-6,9,14H,7-8,10-11H2,1H3,(H,19,22)(H,21,25)
• InChIKey: SNRRVVGJMZXCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.066097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1020336
• LogD (pH = 7.4): 2.10219
• Log P: 2.1022012
• Molar Refractivity: 99.5696 cm^3
• Polarizability: 37.198627 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -2.84
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 3