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

• ChemBase ID: 519973
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: N1(C(=O)C(C)C)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C(C)C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H24N4O2S/c1-12(2)19(25)23-10-5-4-9-16(23)17(24)20-15-8-6-7-14(11-15)18-22-21-13(3)26-18/h6-8,11-12,16H,4-5,9-10H2,1-3H3,(H,20,24)
• InChIKey: AUQBBSORMADMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.080668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.558068
• LogD (pH = 7.4): 2.5580738
• Log P: 2.5580747
• Molar Refractivity: 114.5834 cm^3
• Polarizability: 39.381817 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: 2.25
• LOG S: -5.32
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3