1-ethyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 340111
• Molecular Formular: C13H20N4O2S
• Molecular Mass: 296.3885
• Monoisotopic Mass: 296.1306969
• SMILES: n1nc(sc1CNC(=O)C1CN(C(=O)CC1)CC)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CCC(=O)N(C1)CC
• InChI: InChI=1S/C13H20N4O2S/c1-3-10-15-16-11(20-10)7-14-13(19)9-5-6-12(18)17(4-2)8-9/h9H,3-8H2,1-2H3,(H,14,19)
• InChIKey: DMTKGOZLLWOPBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-ethyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.019528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3628869
• LogD (pH = 7.4): -0.3628859
• Log P: -0.36288497
• Molar Refractivity: 77.6474 cm^3
• Polarizability: 29.198896 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.42
• LOG S: -2.31
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5