2-(benzyloxy)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 465441
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)COCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)COCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-16(2)23-12-10-21-20(23)18-9-6-11-22(13-18)19(24)15-25-14-17-7-4-3-5-8-17/h3-5,7-8,10,12,16,18H,6,9,11,13-15H2,1-2H3
• InChIKey: SKFSLTBGGGNDOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(benzyloxy)-1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(benzyloxy)acetyl]-3-(1-isopropyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.801434
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7395971
• LogD (pH = 7.4): 2.367268
• Log P: 2.3946788
• Molar Refractivity: 98.4271 cm^3
• Polarizability: 38.077953 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.12
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6