3-(1-benzyl-1H-imidazol-2-yl)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidine

• ChemBase ID: 589098
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(Cc2onc(c2)CC)CCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-2-19-13-20(26-23-19)16-24-11-6-9-18(15-24)21-22-10-12-25(21)14-17-7-4-3-5-8-17/h3-5,7-8,10,12-13,18H,2,6,9,11,14-16H2,1H3
• InChIKey: YGKIVVPQMYQTAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1342555
• LogD (pH = 7.4): 2.4567912
• Log P: 3.4094486
• Molar Refractivity: 103.6856 cm^3
• Polarizability: 39.443443 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.63
• LOG S: -2.99
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6