4-{5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

• ChemBase ID: 752322
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1n(c(nc1c1ccccc1)CCc1c(onc1C)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCc1c(C)noc1C)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-15-19(16(2)27-24-15)9-10-20-22-21(17-7-5-4-6-8-17)23-26(20)18-11-13-25(3)14-12-18/h4-8,18H,9-14H2,1-3H3
• InChIKey: JZTHWJOHACPGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-1-yl}-1-methylpiperidine
• IUPAC Traditional name: 4-{5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-phenyl-1,2,4-triazol-1-yl}-1-methylpiperidine
• Synonyms: 4-{5-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1423087
• LogD (pH = 7.4): 1.849085
• Log P: 3.3174787
• Molar Refractivity: 129.9445 cm^3
• Polarizability: 40.920063 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.4
• LOG S: -3.76
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5