1-methyl-4-(3-methyl-5-{2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,4-triazol-1-yl)piperidine

• ChemBase ID: 560691
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1(c(nc(n1)C)CCc1nc(no1)c1c(C)cccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCc1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C20H26N6O/c1-14-6-4-5-7-17(14)20-22-19(27-24-20)9-8-18-21-15(2)23-26(18)16-10-12-25(3)13-11-16/h4-7,16H,8-13H2,1-3H3
• InChIKey: KGSYXYLANPIEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(3-methyl-5-{2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,4-triazol-1-yl)piperidine
• IUPAC Traditional name: 1-methyl-4-(3-methyl-5-{2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-triazol-1-yl)piperidine
• Synonyms: 1-methyl-4-(3-methyl-5-{2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,4-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.24994
• LogD (pH = 7.4): 2.0090196
• Log P: 3.2711358
• Molar Refractivity: 128.4684 cm^3
• Polarizability: 40.051483 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.07
• LOG S: -3.49
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5