N-(4-fluoro-2-methylphenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 761623
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: N1(Cc2ncccn2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1ncccn1
• InChI: InChI=1S/C20H25FN4O/c1-15-12-17(21)6-7-18(15)24-20(26)8-5-16-4-2-11-25(13-16)14-19-22-9-3-10-23-19/h3,6-7,9-10,12,16H,2,4-5,8,11,13-14H2,1H3,(H,24,26)
• InChIKey: NWDBNTXDPCAXJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.319941
• LogD (pH = 7.4): 3.2774885
• Log P: 3.3247392
• Molar Refractivity: 101.7916 cm^3
• Polarizability: 38.121937 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.39
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6