N-[(2-fluorophenyl)methyl]-3-{1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 741503
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: n1(CC(=O)N2CC(CCC(=O)NCc3c(F)cccc3)CCC2)nccc1C
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C21H27FN4O2/c1-16-10-11-24-26(16)15-21(28)25-12-4-5-17(14-25)8-9-20(27)23-13-18-6-2-3-7-19(18)22/h2-3,6-7,10-11,17H,4-5,8-9,12-15H2,1H3,(H,23,27)
• InChIKey: XLWLECLHIRNYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-{1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-{1-[2-(5-methylpyrazol-1-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorobenzyl)-3-{1-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.805587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7868803
• LogD (pH = 7.4): 1.787199
• Log P: 1.7872031
• Molar Refractivity: 116.8402 cm^3
• Polarizability: 40.119823 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: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.71
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7