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

• ChemBase ID: 837669
• Molecular Formular: C26H31FN4OS
• Molecular Mass: 466.6139432
• Monoisotopic Mass: 466.22026085
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2ccc(F)cc2)CC1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C26H31FN4OS/c27-23-10-8-21(9-11-23)17-30-14-12-22(13-15-30)25-28-29-26(33-19-24-7-4-16-32-24)31(25)18-20-5-2-1-3-6-20/h1-3,5-6,8-11,22,24H,4,7,12-19H2
• InChIKey: MZBWZZHHGDXUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2441144
• LogD (pH = 7.4): 4.0154433
• Log P: 4.7907095
• Molar Refractivity: 134.4244 cm^3
• Polarizability: 50.87004 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0
• Log P: 3.45
• LOG S: -6.16