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

• ChemBase ID: 321172
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)C#CC)CC2)ccc1
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H20N4O2S/c1-3-5-17(24)23-10-8-14(9-11-23)18(25)20-16-7-4-6-15(12-16)19-22-21-13(2)26-19/h4,6-7,12,14H,8-11H2,1-2H3,(H,20,25)
• InChIKey: NSBJBCYVLONKOP-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-4-carboxamide
• IUPAC Traditional name: 1-(but-2-ynoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(2-butynoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0890965
• LogD (pH = 7.4): 2.0891027
• Log P: 2.089103
• Molar Refractivity: 114.4331 cm^3
• Polarizability: 38.290707 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: 0.92
• LOG S: -5.93
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4