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

• ChemBase ID: 549642
• Molecular Formular: C19H22N6O2S
• Molecular Mass: 398.48198
• Monoisotopic Mass: 398.15249497
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2N(Cc3nc(on3)C)CCCC2)ccc1
• Canonical SMILES: Cc1onc(n1)CN1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H22N6O2S/c1-12-20-17(24-27-12)11-25-9-4-3-8-16(25)18(26)21-15-7-5-6-14(10-15)19-23-22-13(2)28-19/h5-7,10,16H,3-4,8-9,11H2,1-2H3,(H,21,26)
• InChIKey: WQTJMPYDSKJQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096544
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0848694
• LogD (pH = 7.4): 2.175421
• Log P: 2.1767075
• Molar Refractivity: 120.2909 cm^3
• Polarizability: 40.66862 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.79
• LOG S: -3.63
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5