4-(benzyloxy)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one

• ChemBase ID: 516607
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C(=O)CCCOCc2ccccc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCCOCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c23-18(9-5-13-24-15-16-6-2-1-3-7-16)22-12-4-8-17(14-22)19-20-10-11-21-19/h1-3,6-7,10-11,17H,4-5,8-9,12-15H2,(H,20,21)
• InChIKey: HSFUIENICRVGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(benzyloxy)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
• Synonyms: 1-[4-(benzyloxy)butanoyl]-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1672723
• LogD (pH = 7.4): 1.8805671
• Log P: 1.9232937
• Molar Refractivity: 93.8174 cm^3
• Polarizability: 36.317863 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.24
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7