1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase ID: 322224
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C19H24N4O3S/c1-13-20-18(22-21-13)27-10-17(24)23-7-3-6-19(2,11-23)9-14-4-5-15-16(8-14)26-12-25-15/h4-5,8H,3,6-7,9-12H2,1-2H3,(H,20,21,22)
• InChIKey: AJJMJDFUJYZKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2284093
• LogD (pH = 7.4): 3.1800485
• Log P: 3.2290773
• Molar Refractivity: 105.0985 cm^3
• Polarizability: 40.22948 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.59
• LOG S: -5.12
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5