2-(benzyloxy)-1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 620083
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(C2CN(C(=O)COCc3ccccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-2-3-12-23-14-11-22-21(23)19-10-7-13-24(15-19)20(25)17-26-16-18-8-5-4-6-9-18/h4-6,8-9,11,14,19H,2-3,7,10,12-13,15-17H2,1H3
• InChIKey: FJMAZDSGRBVCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(benzyloxy)-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(benzyloxy)acetyl]-3-(1-butyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.801434
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.277461
• LogD (pH = 7.4): 2.9162772
• Log P: 2.9451947
• Molar Refractivity: 103.1333 cm^3
• Polarizability: 39.92018 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.56
• LOG S: -4.83
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8