5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}piperidin-2-one

• ChemBase ID: 590187
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: n1c([nH]nc1C)SCCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1CCSc1[nH]nc(n1)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O3S/c1-13-20-18(22-21-13)27-8-7-23-11-19(2,6-5-17(23)24)10-14-3-4-15-16(9-14)26-12-25-15/h3-4,9H,5-8,10-12H2,1-2H3,(H,20,21,22)
• InChIKey: YIRZGOFNKAHNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}piperidin-2-one
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}piperidin-2-one
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.357522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.228477
• LogD (pH = 7.4): 3.1849911
• Log P: 3.2290773
• Molar Refractivity: 105.0985 cm^3
• Polarizability: 40.22812 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -5.12
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6