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

• ChemBase ID: 426525
• Molecular Formular: C11H18N4O2S
• Molecular Mass: 270.35122
• Monoisotopic Mass: 270.11504684
• SMILES: n1c(NC(=O)N2CC(CO)(CCC2)C)snc1C
• Canonical SMILES: OCC1(C)CCCN(C1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C11H18N4O2S/c1-8-12-9(18-14-8)13-10(17)15-5-3-4-11(2,6-15)7-16/h16H,3-7H2,1-2H3,(H,12,13,14,17)
• InChIKey: BVEASQMEANFVLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.234339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.260834
• LogD (pH = 7.4): 1.2602341
• Log P: 1.2608476
• Molar Refractivity: 71.2969 cm^3
• Polarizability: 26.089634 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.13
• LOG S: -2.6
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2