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

• ChemBase ID: 342777
• Molecular Formular: C11H18N4O2S
• Molecular Mass: 270.35122
• Monoisotopic Mass: 270.11504684
• SMILES: n1c(NC(=O)N2CCC(CC2)C(O)C)snc1C
• Canonical SMILES: CC(C1CCN(CC1)C(=O)Nc1snc(n1)C)O
• InChI: InChI=1S/C11H18N4O2S/c1-7(16)9-3-5-15(6-4-9)11(17)13-10-12-8(2)14-18-10/h7,9,16H,3-6H2,1-2H3,(H,12,13,14,17)
• InChIKey: KOULPSVWYJYKBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.235419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0912356
• LogD (pH = 7.4): 1.0906372
• Log P: 1.0912492
• Molar Refractivity: 71.4716 cm^3
• Polarizability: 26.089634 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: -0.08
• LOG S: -2.42
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2