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

• ChemBase ID: 369926
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)COC)CC2)ccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C18H22N4O3S/c1-12-20-21-18(26-12)14-4-3-5-15(10-14)19-17(24)13-6-8-22(9-7-13)16(23)11-25-2/h3-5,10,13H,6-9,11H2,1-2H3,(H,19,24)
• InChIKey: JJURUPCDUCVTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6732294
• LogD (pH = 7.4): 0.6732356
• Log P: 0.6732359
• Molar Refractivity: 112.2454 cm^3
• Polarizability: 38.262566 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.1
• LOG S: -3.62
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4