1-[(3-acetylphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 709087
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3cc(C(=O)C)ccc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc(c1)C(=O)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H26N4O2/c1-18(29)20-7-2-6-19(14-20)16-27-12-4-8-21(17-27)24(30)26-22-9-3-10-23(15-22)28-13-5-11-25-28/h2-3,5-7,9-11,13-15,21H,4,8,12,16-17H2,1H3,(H,26,30)
• InChIKey: XUDIKEJMTAXSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-acetylphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-acetylphenyl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(3-acetylbenzyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.755064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85628986
• LogD (pH = 7.4): 2.6054428
• Log P: 3.2214286
• Molar Refractivity: 119.8704 cm^3
• Polarizability: 45.62575 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.68
• LOG S: -4.92
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6