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

• ChemBase ID: 520340
• Molecular Formular: C20H25F2N3O2
• Molecular Mass: 377.4282064
• Monoisotopic Mass: 377.1914835
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)CCc2cc(c(cc2)F)F)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H25F2N3O2/c1-27-13-12-25-11-8-23-20(25)16-6-9-24(10-7-16)19(26)5-3-15-2-4-17(21)18(22)14-15/h2,4,8,11,14,16H,3,5-7,9-10,12-13H2,1H3
• InChIKey: BBKGBBLAWMKBSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7599591
• LogD (pH = 7.4): 2.4028742
• Log P: 2.4323735
• Molar Refractivity: 99.1469 cm^3
• Polarizability: 37.472095 Å^3
• Polar Surface Area: 47.36 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: 2.12
• LOG S: -3.76
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7