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

• ChemBase ID: 686577
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(c2c(nc(o2)C)C)n(nc(n1)CC1CCN(CC1)C)Cc1ccccc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1oc(nc1C)C)Cc1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-15-20(27-16(2)22-15)21-23-19(13-17-9-11-25(3)12-10-17)24-26(21)14-18-7-5-4-6-8-18/h4-8,17H,9-14H2,1-3H3
• InChIKey: MEQQAMDVECXEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.34786507
• LogD (pH = 7.4): 1.3413466
• Log P: 2.862533
• Molar Refractivity: 128.3946 cm^3
• Polarizability: 41.01152 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: 2.52
• LOG S: -3.01
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5