3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide

• ChemBase ID: 379204
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)Nc2c3c(ccc2)CCCC3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C21H28N4O2/c1-14(2)19-23-20(27-24-19)16-9-6-12-25(13-16)21(26)22-18-11-5-8-15-7-3-4-10-17(15)18/h5,8,11,14,16H,3-4,6-7,9-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: RSMGTDHYFRCMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide
• Synonyms: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 4.9637084
• Molar Refractivity: 107.3981 cm^3
• Polarizability: 39.61792 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.513589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9637084
• LogD (pH = 7.4): 4.963708

供应商提供(Chembridge)

• Log P: 3.56
• LOG S: -4.93
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1