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

• ChemBase ID: 317862
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N2CCC(Cn3nccc3)CC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cccn1)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C19H22N6O2/c1-14-22-23-18(27-14)16-3-5-17(6-4-16)21-19(26)24-11-7-15(8-12-24)13-25-10-2-9-20-25/h2-6,9-10,15H,7-8,11-13H2,1H3,(H,21,26)
• InChIKey: QLJSXVRONBEMQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.752139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1522452
• LogD (pH = 7.4): 1.1523772
• Log P: 1.1523808
• Molar Refractivity: 125.1014 cm^3
• Polarizability: 38.312664 Å^3
• Polar Surface Area: 89.08 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: 0.4
• LOG S: -2.21
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4