1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-phenoxypropan-1-one

• ChemBase ID: 728949
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: N1(C(=O)CCOc2ccccc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCOc1ccccc1
• InChI: InChI=1S/C17H21N3O2/c21-16(8-12-22-15-6-2-1-3-7-15)20-11-4-5-14(13-20)17-18-9-10-19-17/h1-3,6-7,9-10,14H,4-5,8,11-13H2,(H,18,19)
• InChIKey: HQLQZNJXQFWLKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-phenoxypropan-1-one
• Synonyms: 3-(1H-imidazol-2-yl)-1-(3-phenoxypropanoyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8451632
• LogD (pH = 7.4): 1.5584579
• Log P: 1.6011845
• Molar Refractivity: 83.9585 cm^3
• Polarizability: 32.625435 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -2.75
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5