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

• ChemBase ID: 567907
• Molecular Formular: C22H29FN4O2
• Molecular Mass: 400.4896632
• Monoisotopic Mass: 400.22745441
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C22H29FN4O2/c1-26-15-18(13-25-26)9-11-22(29)27-12-4-5-17(16-27)8-10-21(28)24-14-19-6-2-3-7-20(19)23/h2-3,6-7,13,15,17H,4-5,8-12,14,16H2,1H3,(H,24,28)
• InChIKey: DUCVEEAOXQZXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.933712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.191872
• LogD (pH = 7.4): 2.1919742
• Log P: 2.1919754
• Molar Refractivity: 121.5145 cm^3
• Polarizability: 41.952385 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -5.03
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8