2-[(4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-6-methoxyphenol

• ChemBase ID: 427913
• Molecular Formular: C27H34N4O3S
• Molecular Mass: 494.64886
• Monoisotopic Mass: 494.23516197
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2c(c(OC)ccc2)O)CC1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C27H34N4O3S/c1-33-24-11-5-9-22(25(24)32)18-30-14-12-21(13-15-30)26-28-29-27(35-19-23-10-6-16-34-23)31(26)17-20-7-3-2-4-8-20/h2-5,7-9,11,21,23,32H,6,10,12-19H2,1H3
• InChIKey: AQDHKSRWTBCSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-6-methoxyphenol
• IUPAC Traditional name: 2-[(4-{4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-6-methoxyphenol
• Synonyms: 2-[(4-{4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.560872
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0435888
• LogD (pH = 7.4): 2.669034
• Log P: 3.639803
• Molar Refractivity: 142.6521 cm^3
• Polarizability: 54.343327 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.49
• LOG S: -5.66
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 8