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

• ChemBase ID: 499543
• Molecular Formular: C10H16N4O2S
• Molecular Mass: 256.32464
• Monoisotopic Mass: 256.09939677
• SMILES: n1c(NC(=O)N2CC(CO)CCC2)snc1C
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C10H16N4O2S/c1-7-11-9(17-13-7)12-10(16)14-4-2-3-8(5-14)6-15/h8,15H,2-6H2,1H3,(H,11,12,13,16)
• InChIKey: NRCFIOBQDBDYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.234822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72605866
• LogD (pH = 7.4): 0.72545946
• Log P: 0.72607225
• Molar Refractivity: 66.954 cm^3
• Polarizability: 24.268076 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.39
• LOG S: -2.05
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2