4-[hydroxy(thiophen-2-yl)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 679218
• Molecular Formular: C14H18N4O2S2
• Molecular Mass: 338.44832
• Monoisotopic Mass: 338.08711784
• SMILES: n1c(NC(=O)N2CCC(C(c3sccc3)O)CC2)snc1C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1cccs1)O)Nc1snc(n1)C
• InChI: InChI=1S/C14H18N4O2S2/c1-9-15-13(22-17-9)16-14(20)18-6-4-10(5-7-18)12(19)11-3-2-8-21-11/h2-3,8,10,12,19H,4-7H2,1H3,(H,15,16,17,20)
• InChIKey: BHYVVMBRDHBRIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.235309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3783898
• LogD (pH = 7.4): 2.3777914
• Log P: 2.3784034
• Molar Refractivity: 88.2255 cm^3
• Polarizability: 32.50305 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.44
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3