N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase ID: 787285
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1c(noc1CNC(=O)c1ccc(cc1)C1CNCCC1)C1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c26-21(17-10-8-15(9-11-17)18-7-4-12-22-13-18)23-14-19-24-20(25-27-19)16-5-2-1-3-6-16/h8-11,16,18,22H,1-7,12-14H2,(H,23,26)
• InChIKey: PSMPPMPECYOWOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-(piperidin-3-yl)benzamide
• Synonyms: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.638522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.019100565
• LogD (pH = 7.4): 0.7911002
• Log P: 3.3185823
• Molar Refractivity: 105.7594 cm^3
• Polarizability: 39.874348 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.94
• LOG S: -4.4
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5