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

• ChemBase ID: 417055
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1c(onc1c1ccccc1)C1CN(C(=O)Nc2ncn(n2)CC)CCC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)N1CCCC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N7O2/c1-2-25-12-19-17(22-25)21-18(26)24-10-6-9-14(11-24)16-20-15(23-27-16)13-7-4-3-5-8-13/h3-5,7-8,12,14H,2,6,9-11H2,1H3,(H,21,22,26)
• InChIKey: VXMRJUMLSMVISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8555439
• LogD (pH = 7.4): 2.8555202
• Log P: 2.8555443
• Molar Refractivity: 124.2733 cm^3
• Polarizability: 37.536453 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: 1.78
• LOG S: -3.4
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 4