6-oxo-1-(3-phenylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 687269
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nccs2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCc1nccs1
• InChI: InChI=1S/C20H25N3O2S/c24-19-9-8-17(20(25)22-11-10-18-21-12-14-26-18)15-23(19)13-4-7-16-5-2-1-3-6-16/h1-3,5-6,12,14,17H,4,7-11,13,15H2,(H,22,25)
• InChIKey: NWRRHACBSYTFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-(3-phenylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-1-(3-phenylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 6-oxo-1-(3-phenylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.244918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0347846
• LogD (pH = 7.4): 2.035164
• Log P: 2.035169
• Molar Refractivity: 102.3764 cm^3
• Polarizability: 39.649673 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -3.97
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8