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

• ChemBase ID: 734364
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: n1c(NC(=O)N2CC(c3cc(ccc3)C)CCC2)snc1C
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C16H20N4OS/c1-11-5-3-6-13(9-11)14-7-4-8-20(10-14)16(21)18-15-17-12(2)19-22-15/h3,5-6,9,14H,4,7-8,10H2,1-2H3,(H,17,18,19,21)
• InChIKey: WRKOPDMZTPOOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(3-methylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(3-methylphenyl)piperidine-1-carboxamide
• Synonyms: 3-(3-methylphenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.234378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7442737
• LogD (pH = 7.4): 3.7436738
• Log P: 3.7442873
• Molar Refractivity: 90.2603 cm^3
• Polarizability: 33.044945 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -4.19
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2