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

• ChemBase ID: 530412
• Molecular Formular: C17H19F2N3O
• Molecular Mass: 319.3490664
• Monoisotopic Mass: 319.14961868
• SMILES: N1(C(=O)CCc2cc(c(cc2)F)F)CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H19F2N3O/c18-14-3-1-12(11-15(14)19)2-4-16(23)22-9-5-13(6-10-22)17-20-7-8-21-17/h1,3,7-8,11,13H,2,4-6,9-10H2,(H,20,21)
• InChIKey: YYHJILVSEYMISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4874172
• LogD (pH = 7.4): 2.210426
• Log P: 2.255673
• Molar Refractivity: 83.2067 cm^3
• Polarizability: 31.32864 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.87
• LOG S: -3.13
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4