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

• ChemBase ID: 828303
• Molecular Formular: C11H18N4O2S
• Molecular Mass: 270.35122
• Monoisotopic Mass: 270.11504684
• SMILES: C(=O)(Nc1nc(ns1)C)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C11H18N4O2S/c1-8-12-10(18-14-8)13-11(17)15-6-3-2-4-9(15)5-7-16/h9,16H,2-7H2,1H3,(H,12,13,14,17)
• InChIKey: ZLQAVVGPLPKQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.228588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1482394
• LogD (pH = 7.4): 1.1476314
• Log P: 1.1482531
• Molar Refractivity: 71.4804 cm^3
• Polarizability: 26.089636 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: 0.8
• LOG S: -1.86
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3