1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase ID: 475647
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CC(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C19H22N6O2/c1-13(2)17-21-18(27-22-17)14-7-6-10-24(12-14)19(26)16-11-20-23-25(16)15-8-4-3-5-9-15/h3-5,8-9,11,13-14H,6-7,10,12H2,1-2H3
• InChIKey: FIFUUGCEODNDDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6786735
• LogD (pH = 7.4): 2.6786737
• Log P: 2.6786737
• Molar Refractivity: 102.0508 cm^3
• Polarizability: 38.01842 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.68
• LOG S: -3.31
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4