1-(2-acetylbenzoyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 363099
• Molecular Formular: C24H23N3O3S
• Molecular Mass: 433.52272
• Monoisotopic Mass: 433.14601261
• SMILES: C(=O)(N1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccccc1C(=O)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C24H23N3O3S/c1-16(28)20-6-2-3-7-21(20)24(30)27-12-4-5-18(13-27)23(29)26-19-10-8-17(9-11-19)22-14-31-15-25-22/h2-3,6-11,14-15,18H,4-5,12-13H2,1H3,(H,26,29)
• InChIKey: MAMOOKFHLBZJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-acetylbenzoyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-acetylbenzoyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2-acetylbenzoyl)-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -5.89

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.64031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1840062
• LogD (pH = 7.4): 3.1840732
• Log P: 3.1840742
• Molar Refractivity: 121.8104 cm^3
• Polarizability: 46.7255 Å^3
• Polar Surface Area: 79.37 Å^2