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

• ChemBase ID: 695778
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: N1(C(=O)C#CC)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H19N3O2S/c1-2-4-18(23)22-10-3-5-15(11-22)19(24)21-16-8-6-14(7-9-16)17-12-25-13-20-17/h6-9,12-13,15H,3,5,10-11H2,1H3,(H,21,24)
• InChIKey: LMEGQEQFGQVJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6466255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0139298
• LogD (pH = 7.4): 3.0139968
• Log P: 3.0139978
• Molar Refractivity: 99.3782 cm^3
• Polarizability: 38.040142 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -5.5
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4