1-[(3-acetylphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 865132
• Molecular Formular: C24H25N3O2S
• Molecular Mass: 419.5392
• Monoisotopic Mass: 419.16674806
• SMILES: C(=O)(C1CN(Cc2cc(C(=O)C)ccc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc(c1)C(=O)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C24H25N3O2S/c1-17(28)20-5-2-4-18(12-20)13-27-11-3-6-21(14-27)24(29)26-22-9-7-19(8-10-22)23-15-30-16-25-23/h2,4-5,7-10,12,15-16,21H,3,6,11,13-14H2,1H3,(H,26,29)
• InChIKey: HDDMQCPAMIDLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-acetylphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-acetylphenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(3-acetylbenzyl)-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4942281
• LogD (pH = 7.4): 3.2373297
• Log P: 3.8274786
• Molar Refractivity: 121.4813 cm^3
• Polarizability: 47.26599 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.87
• LOG S: -5.09
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6