1-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 859043
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: c1(oc(nn1)C)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: Cc1nnc(o1)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C13H15N3O2S/c1-9-14-15-13(18-9)16-6-2-4-10(8-16)12(17)11-5-3-7-19-11/h3,5,7,10H,2,4,6,8H2,1H3
• InChIKey: KIGKPTUMQTWLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(thiophene-2-carbonyl)piperidine
• Synonyms: [1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl](2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.100317
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7661821
• LogD (pH = 7.4): 1.7661827
• Log P: 1.7661827
• Molar Refractivity: 74.2611 cm^3
• Polarizability: 27.05365 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.83
• LOG S: -3.12
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3