1-(but-2-ynoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 793639
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: N1(C(=O)C#CC)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: CC#CC(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H20N4O2S/c1-3-7-17(24)23-11-5-4-10-16(23)18(25)20-15-9-6-8-14(12-15)19-22-21-13(2)26-19/h6,8-9,12,16H,4-5,10-11H2,1-2H3,(H,20,25)
• InChIKey: JGPCZUDKYAQERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(but-2-ynoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-(but-2-ynoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-(2-butynoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.074053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5562916
• LogD (pH = 7.4): 2.556297
• Log P: 2.556298
• Molar Refractivity: 114.0231 cm^3
• Polarizability: 38.29059 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -6.28
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4