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

• ChemBase ID: 515071
• Molecular Formular: C24H25N3OS
• Molecular Mass: 403.5398
• Monoisotopic Mass: 403.17183344
• SMILES: C(=O)(C1CN(C/C=C/c2ccccc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C/C=C/c1ccccc1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C24H25N3OS/c28-24(26-22-12-10-20(11-13-22)23-17-29-18-25-23)21-9-5-15-27(16-21)14-4-8-19-6-2-1-3-7-19/h1-4,6-8,10-13,17-18,21H,5,9,14-16H2,(H,26,28)/b8-4+
• InChIKey: BFINPUGSFIYCAF-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9355798
• LogD (pH = 7.4): 3.6697712
• Log P: 4.879747
• Molar Refractivity: 121.3971 cm^3
• Polarizability: 47.084667 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.93
• LOG S: -5.94
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6