3-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase ID: 842419
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)CCC(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C22H31FN4O/c1-4-27-17(3)19(16(2)25-27)15-26-13-7-8-18(14-26)11-12-22(28)24-21-10-6-5-9-20(21)23/h5-6,9-10,18H,4,7-8,11-15H2,1-3H3,(H,24,28)
• InChIKey: IMTPPTCQUCWDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 3-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• Synonyms: 3-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36265576
• LogD (pH = 7.4): 2.0670133
• Log P: 3.3914804
• Molar Refractivity: 123.9686 cm^3
• Polarizability: 42.076393 Å^3
• Polar Surface Area: 50.16 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: 3.04
• LOG S: -5.28
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6