1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 751780
• Molecular Formular: C20H25F2N3O
• Molecular Mass: 361.4288064
• Monoisotopic Mass: 361.19656888
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)CCn1ccnc1C
• InChI: InChI=1S/C20H25F2N3O/c1-15-23-10-13-24(15)12-9-20(26)25-11-3-4-16(14-25)7-8-17-18(21)5-2-6-19(17)22/h2,5-6,10,13,16H,3-4,7-9,11-12,14H2,1H3
• InChIKey: VKHLJNUEVIIRHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-(2-methylimidazol-1-yl)propan-1-one
• Synonyms: 3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0681362
• LogD (pH = 7.4): 2.836892
• Log P: 3.0806062
• Molar Refractivity: 97.0932 cm^3
• Polarizability: 36.678276 Å^3
• Polar Surface Area: 38.13 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: 3.37
• LOG S: -5.09
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6