1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one

• ChemBase ID: 543024
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: n1c(n[nH]c1)SCC(=O)N1CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)CSc1n[nH]cn1
• InChI: InChI=1S/C18H24N4O2S/c1-24-16-8-6-14(7-9-16)4-5-15-3-2-10-22(11-15)17(23)12-25-18-19-13-20-21-18/h6-9,13,15H,2-5,10-12H2,1H3,(H,19,20,21)
• InChIKey: QBKCLJVDCRTRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
• Synonyms: 3-[2-(4-methoxyphenyl)ethyl]-1-[(1H-1,2,4-triazol-3-ylthio)acetyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -4.68

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.06186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7854578
• LogD (pH = 7.4): 2.7764142
• Log P: 2.7855814
• Molar Refractivity: 101.846 cm^3
• Polarizability: 38.43223 Å^3
• Polar Surface Area: 71.11 Å^2