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

• ChemBase ID: 362413
• Molecular Formular: C19H21N7O3
• Molecular Mass: 395.41514
• Monoisotopic Mass: 395.17058757
• SMILES: c1(nc(no1)CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C(=O)N
• Canonical SMILES: O=C(C1CCCN(C1)Cc1noc(n1)C(=O)N)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H21N7O3/c20-17(27)19-23-16(24-29-19)12-25-8-2-4-13(11-25)18(28)22-14-5-1-6-15(10-14)26-9-3-7-21-26/h1,3,5-7,9-10,13H,2,4,8,11-12H2,(H2,20,27)(H,22,28)
• InChIKey: QPKDAHJEFTZLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.142119
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6067995
• LogD (pH = 7.4): 1.0465894
• Log P: 1.0564615
• Molar Refractivity: 108.15 cm^3
• Polarizability: 39.895187 Å^3
• Polar Surface Area: 132.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.02
• LOG S: -3.38
• Polar Surface Area: 132.17 Å^2
• Rotatable Bonds: 6