3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase ID: 865819
• Molecular Formular: C22H29FN4O2
• Molecular Mass: 400.4896632
• Monoisotopic Mass: 400.22745441
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F)C
• InChI: InChI=1S/C22H29FN4O2/c1-4-27-20(13-16(3)25-27)22(29)26-11-5-6-17(14-26)7-10-21(28)24-19-9-8-18(23)12-15(19)2/h8-9,12-13,17H,4-7,10-11,14H2,1-3H3,(H,24,28)
• InChIKey: OIMRPSWJOYIWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• Synonyms: 3-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-N-(4-fluoro-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9818246
• LogD (pH = 7.4): 2.9819357
• Log P: 2.9819374
• Molar Refractivity: 124.0667 cm^3
• Polarizability: 41.589108 Å^3
• Polar Surface Area: 67.23 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: 2.46
• LOG S: -6.64
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5