N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 396648
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1c(oc(n1)CNC1CCN(c2ncncc2CCC)CC1)c1ccccc1
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-2-6-17-13-22-15-24-20(17)27-11-9-18(10-12-27)23-14-19-25-26-21(28-19)16-7-4-3-5-8-16/h3-5,7-8,13,15,18,23H,2,6,9-12,14H2,1H3
• InChIKey: AOUDDDAOUACXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.38897666
• LogD (pH = 7.4): 2.187375
• Log P: 2.6024034
• Molar Refractivity: 121.8308 cm^3
• Polarizability: 41.94935 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.87
• LOG S: -2.55
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 7