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

• ChemBase ID: 755963
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)Nc2cc(n3cnnc3)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Nc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H23N7O2/c1-13(2)17-23-18(28-24-17)14-5-4-8-25(10-14)19(27)22-15-6-3-7-16(9-15)26-11-20-21-12-26/h3,6-7,9,11-14H,4-5,8,10H2,1-2H3,(H,22,27)
• InChIKey: XGRRZBGWDGTYFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.217983
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1837451
• LogD (pH = 7.4): 2.1838782
• Log P: 2.1838806
• Molar Refractivity: 118.0805 cm^3
• Polarizability: 39.36549 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.98
• LOG S: -2.82
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 4