1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(4-fluorophenyl)propan-1-one

• ChemBase ID: 586841
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: c1(C2CN(C(=O)CCc3ccc(F)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4O/c1-24(2)14-15-25-13-11-23-21(25)18-4-3-12-26(16-18)20(27)10-7-17-5-8-19(22)9-6-17/h5-6,8-9,11,13,18H,3-4,7,10,12,14-16H2,1-2H3
• InChIKey: XAVSGYFUPSZCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(4-fluorophenyl)propan-1-one
• IUPAC Traditional name: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-(4-fluorophenyl)propan-1-one
• Synonyms: 2-(2-{1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9735845
• LogD (pH = 7.4): 0.9818898
• Log P: 2.5111992
• Molar Refractivity: 105.7521 cm^3
• Polarizability: 40.41245 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.35
• LOG S: -3.92
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7