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

• ChemBase ID: 787785
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: n1nc(sc1CCNC(=O)C1CN(C(=O)COC)CCC1)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H22N4O3S/c1-10-16-17-12(22-10)5-6-15-14(20)11-4-3-7-18(8-11)13(19)9-21-2/h11H,3-9H2,1-2H3,(H,15,20)
• InChIKey: VAHSNVHSKDJRJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: -1.04
• LOG S: -2.0

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.990428
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1785461
• LogD (pH = 7.4): -1.1785431
• Log P: -1.1785431
• Molar Refractivity: 84.0704 cm^3
• Polarizability: 31.765928 Å^3
• Polar Surface Area: 84.42 Å^2