5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-2-one

• ChemBase ID: 834025
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: n1c([nH]nc1)SCCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1CCSc1ncn[nH]1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O3S/c1-18(9-13-2-3-14-15(8-13)25-12-24-14)5-4-16(23)22(10-18)6-7-26-17-19-11-20-21-17/h2-3,8,11H,4-7,9-10,12H2,1H3,(H,19,20,21)
• InChIKey: OFLMASUGSHMGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-2-one
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]piperidin-2-one
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.40746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5001588
• LogD (pH = 7.4): 2.2183797
• Log P: 2.505382
• Molar Refractivity: 100.4741 cm^3
• Polarizability: 38.470528 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: 2.99
• LOG S: -4.55
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6