N-(4-fluoro-2-methylphenyl)-3-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 863025
• Molecular Formular: C22H29FN4O2
• Molecular Mass: 400.4896632
• Monoisotopic Mass: 400.22745441
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C22H29FN4O2/c1-16-12-19(23)7-8-20(16)25-21(28)9-5-17-4-3-11-27(15-17)22(29)10-6-18-13-24-26(2)14-18/h7-8,12-14,17H,3-6,9-11,15H2,1-2H3,(H,25,28)
• InChIKey: ZGNYHZWSWYYACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-{1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9983885
• LogD (pH = 7.4): 2.9984908
• Log P: 2.998492
• Molar Refractivity: 123.5015 cm^3
• Polarizability: 41.86953 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -5.9
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7