3-[1-(1-benzyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase ID: 424134
• Molecular Formular: C26H29FN4O2
• Molecular Mass: 448.5324632
• Monoisotopic Mass: 448.22745441
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(F)cccc3)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C26H29FN4O2/c27-24-11-5-4-10-22(24)15-28-25(32)13-12-21-9-6-14-30(17-21)26(33)23-16-29-31(19-23)18-20-7-2-1-3-8-20/h1-5,7-8,10-11,16,19,21H,6,9,12-15,17-18H2,(H,28,32)
• InChIKey: MGRLUHXAXSGKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.613758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4917028
• LogD (pH = 7.4): 3.4917142
• Log P: 3.4917145
• Molar Refractivity: 137.4747 cm^3
• Polarizability: 47.63505 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: 3.12
• LOG S: -6.46
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8