N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-amine

• ChemBase ID: 757859
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c(noc1CNC1CNCCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CNC1CCCNC1
• InChI: InChI=1S/C15H20N4O/c1-11-4-2-5-12(8-11)15-18-14(20-19-15)10-17-13-6-3-7-16-9-13/h2,4-5,8,13,16-17H,3,6-7,9-10H2,1H3
• InChIKey: XCNDNRNPLPMGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95804536
• LogD (pH = 7.4): 0.28989685
• Log P: 2.3678894
• Molar Refractivity: 89.637 cm^3
• Polarizability: 30.852678 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.48
• LOG S: -2.3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4