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

• ChemBase ID: 823161
• Molecular Formular: C22H29FN4O2
• Molecular Mass: 400.4896632
• Monoisotopic Mass: 400.22745441
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C22H29FN4O2/c1-3-27-20(13-16(2)25-27)22(29)26-12-6-7-17(15-26)10-11-21(28)24-14-18-8-4-5-9-19(18)23/h4-5,8-9,13,17H,3,6-7,10-12,14-15H2,1-2H3,(H,24,28)
• InChIKey: ZDWJOWARBXFWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.565321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.175308
• LogD (pH = 7.4): 2.175419
• Log P: 2.1754205
• Molar Refractivity: 122.0797 cm^3
• Polarizability: 41.671684 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: 2.15
• LOG S: -5.77
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6