4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

• ChemBase ID: 543426
• Molecular Formular: C28H34N4O2S
• Molecular Mass: 490.66016
• Monoisotopic Mass: 490.24024735
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(CC1)C/C=C/c1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC2CCCO2)nnc1C1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C28H34N4O2S/c1-33-25-12-5-11-24(20-25)32-27(29-30-28(32)35-21-26-13-7-19-34-26)23-14-17-31(18-15-23)16-6-10-22-8-3-2-4-9-22/h2-6,8-12,20,23,26H,7,13-19,21H2,1H3/b10-6+
• InChIKey: VGBWVJAVWNMWNY-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• IUPAC Traditional name: 4-[4-(3-methoxyphenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• Synonyms: 4-{4-(3-methoxyphenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}-1-[(2E)-3-phenyl-2-propen-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2361162
• LogD (pH = 7.4): 4.0004363
• Log P: 5.0337377
• Molar Refractivity: 156.4741 cm^3
• Polarizability: 56.191315 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.03
• LOG S: -6.95
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 8