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

• ChemBase ID: 595543
• Molecular Formular: C27H33FN4O2S
• Molecular Mass: 496.6399232
• Monoisotopic Mass: 496.23082554
• SMILES: n1(c(nnc1SCc1ccc(F)cc1)C1CCN(Cc2c(OC)cccc2)CC1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)c1nnc(n1CC1CCCO1)SCc1ccc(cc1)F
• InChI: InChI=1S/C27H33FN4O2S/c1-33-25-7-3-2-5-22(25)17-31-14-12-21(13-15-31)26-29-30-27(32(26)18-24-6-4-16-34-24)35-19-20-8-10-23(28)11-9-20/h2-3,5,7-11,21,24H,4,6,12-19H2,1H3
• InChIKey: REQFJVOBMCHQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0949526
• LogD (pH = 7.4): 3.8680372
• Log P: 4.7889457
• Molar Refractivity: 140.7336 cm^3
• Polarizability: 53.391674 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.39
• LOG S: -6.6
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 8