3-(2,4-difluorophenyl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 827907
• Molecular Formular: C20H25F2N3O2
• Molecular Mass: 377.4282064
• Monoisotopic Mass: 377.1914835
• SMILES: c1(C2CN(C(=O)CCc3c(cc(cc3)F)F)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCc1ccc(cc1F)F
• InChI: InChI=1S/C20H25F2N3O2/c1-27-12-11-24-10-8-23-20(24)16-3-2-9-25(14-16)19(26)7-5-15-4-6-17(21)13-18(15)22/h4,6,8,10,13,16H,2-3,5,7,9,11-12,14H2,1H3
• InChIKey: FSOQOPJYCNTQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorophenyl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(2,4-difluorophenyl)-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(2,4-difluorophenyl)propanoyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9296764
• LogD (pH = 7.4): 2.56046
• Log P: 2.5882812
• Molar Refractivity: 98.9929 cm^3
• Polarizability: 37.474014 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -3.91