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

• ChemBase ID: 469824
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C2CN(C(=O)CCOc3ccccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-21-13-11-20-19(21)16-7-6-12-22(15-16)18(23)10-14-24-17-8-4-3-5-9-17/h3-5,8-9,11,13,16H,2,6-7,10,12,14-15H2,1H3
• InChIKey: SXRLUNRZMIUYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5128475
• LogD (pH = 7.4): 2.1526167
• Log P: 2.1816685
• Molar Refractivity: 93.6038 cm^3
• Polarizability: 36.2261 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: 2.37
• LOG S: -3.61
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6