1-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase ID: 561093
• Molecular Formular: C21H21F2NO2
• Molecular Mass: 357.3937464
• Monoisotopic Mass: 357.15403536
• SMILES: c1(C(=O)N2CC(C(=O)Cc3ccccc3)CCC2)c(c(c(cc1)C)F)F
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc(c(c1F)F)C)Cc1ccccc1
• InChI: InChI=1S/C21H21F2NO2/c1-14-9-10-17(20(23)19(14)22)21(26)24-11-5-8-16(13-24)18(25)12-15-6-3-2-4-7-15/h2-4,6-7,9-10,16H,5,8,11-13H2,1H3
• InChIKey: IDKVAOZPUPAABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]-2-phenylethanone
• Synonyms: 1-[1-(2,3-difluoro-4-methylbenzoyl)-3-piperidinyl]-2-phenylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395801
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.463047
• LogD (pH = 7.4): 4.463047
• Log P: 4.463047
• Molar Refractivity: 96.9047 cm^3
• Polarizability: 36.100418 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.5
• LOG S: -3.94
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4