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

• ChemBase ID: 612305
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1c(NC(=O)N2CC(COc3c(C)cccc3)CCC2)snc1C
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1C)Nc1snc(n1)C
• InChI: InChI=1S/C17H22N4O2S/c1-12-6-3-4-8-15(12)23-11-14-7-5-9-21(10-14)17(22)19-16-18-13(2)20-24-16/h3-4,6,8,14H,5,7,9-11H2,1-2H3,(H,18,19,20,22)
• InChIKey: GFIKNVLCNMKUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.234824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.516454
• LogD (pH = 7.4): 3.5158548
• Log P: 3.5164676
• Molar Refractivity: 96.2551 cm^3
• Polarizability: 35.58605 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.23
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4