1-[(4-acetamidophenyl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 625279
• Molecular Formular: C24H27N5O2
• Molecular Mass: 417.50348
• Monoisotopic Mass: 417.21647513
• SMILES: C(=O)(C1CN(Cc2ccc(NC(=O)C)cc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C24H27N5O2/c1-17(30)26-21-8-4-18(5-9-21)15-29-14-2-3-20(16-29)24(31)27-22-10-6-19(7-11-22)23-12-13-25-28-23/h4-13,20H,2-3,14-16H2,1H3,(H,25,28)(H,26,30)(H,27,31)
• InChIKey: OTAGIVVZHSLXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-acetamidophenyl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(4-acetamidophenyl)methyl]-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[4-(acetylamino)benzyl]-N-[4-(1H-pyrazol-5-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.100856
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.41697007
• LogD (pH = 7.4): 1.2490232
• Log P: 2.6870835
• Molar Refractivity: 124.67 cm^3
• Polarizability: 47.441254 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.18
• LOG S: -5.12
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6