4-(2-acetamidoethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 355073
• Molecular Formular: C13H21N5O2S
• Molecular Mass: 311.40314
• Monoisotopic Mass: 311.14159594
• SMILES: n1c(NC(=O)N2CCC(CC2)CCNC(=O)C)snc1C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C13H21N5O2S/c1-9-15-12(21-17-9)16-13(20)18-7-4-11(5-8-18)3-6-14-10(2)19/h11H,3-8H2,1-2H3,(H,14,19)(H,15,16,17,20)
• InChIKey: MMOKZGWEXKZXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.235423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.79831296
• LogD (pH = 7.4): 0.7977146
• Log P: 0.7983266
• Molar Refractivity: 82.8321 cm^3
• Polarizability: 30.36201 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.17
• LOG S: -2.63
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4