3-(1-benzyl-1H-imidazol-2-yl)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidine

• ChemBase ID: 555052
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(c(onc1C)C)CN1CC(c2n(ccn2)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1onc(c1CN1CCCC(C1)c1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C21H26N4O/c1-16-20(17(2)26-23-16)15-24-11-6-9-19(14-24)21-22-10-12-25(21)13-18-7-4-3-5-8-18/h3-5,7-8,10,12,19H,6,9,11,13-15H2,1-2H3
• InChIKey: KRLSXRRMUUMEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-imidazol-2-yl)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 3-(1-benzylimidazol-2-yl)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidine
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3621781
• LogD (pH = 7.4): 1.7026091
• Log P: 2.988473
• Molar Refractivity: 104.3309 cm^3
• Polarizability: 39.365013 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -2.92
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5