2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase ID: 322913
• Molecular Formular: C19H20F2N2O
• Molecular Mass: 330.3717064
• Monoisotopic Mass: 330.15436971
• SMILES: c1(C(=O)C2CN(Cc3nc(ccc3)C)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1cccc(n1)C)F
• InChI: InChI=1S/C19H20F2N2O/c1-13-4-2-6-16(22-13)12-23-9-3-5-14(11-23)19(24)17-10-15(20)7-8-18(17)21/h2,4,6-8,10,14H,3,5,9,11-12H2,1H3
• InChIKey: BWGCHLSUUDZKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC Traditional name: 2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-6-methylpyridine
• Synonyms: (2,5-difluorophenyl){1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.428982
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1718614
• LogD (pH = 7.4): 3.1309333
• Log P: 3.1784732
• Molar Refractivity: 88.9909 cm^3
• Polarizability: 33.857445 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.07
• LOG S: -3.44
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4