4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}-1-(thiophen-3-ylmethyl)piperidine

• ChemBase ID: 330412
• Molecular Formular: C18H26N4OS2
• Molecular Mass: 378.55524
• Monoisotopic Mass: 378.15480347
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2cscc2)CC1)C
• Canonical SMILES: Cn1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C18H26N4OS2/c1-21-17(19-20-18(21)25-13-16-3-2-9-23-16)15-4-7-22(8-5-15)11-14-6-10-24-12-14/h6,10,12,15-16H,2-5,7-9,11,13H2,1H3
• InChIKey: QDUFDPRIUMRDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}-1-(thiophen-3-ylmethyl)piperidine
• IUPAC Traditional name: 4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}-1-(thiophen-3-ylmethyl)piperidine
• Synonyms: 4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-(3-thienylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14193186
• LogD (pH = 7.4): 1.6151073
• Log P: 2.7039766
• Molar Refractivity: 106.7012 cm^3
• Polarizability: 40.287163 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.61
• LOG S: -4.55
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6