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

• ChemBase ID: 658434
• Molecular Formular: C26H32FN5OS
• Molecular Mass: 481.6285832
• Monoisotopic Mass: 481.23115989
• SMILES: n1(c(nnc1SCc1ccc(F)cc1)C1CCN(Cc2nc(ccc2)C)CC1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1CC1CCCO1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C26H32FN5OS/c1-19-4-2-5-23(28-19)16-31-13-11-21(12-14-31)25-29-30-26(32(25)17-24-6-3-15-33-24)34-18-20-7-9-22(27)10-8-20/h2,4-5,7-10,21,24H,3,6,11-18H2,1H3
• InChIKey: RVGQDKYSWDTFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9553857
• LogD (pH = 7.4): 3.5904338
• Log P: 3.9417868
• Molar Refractivity: 136.1828 cm^3
• Polarizability: 51.741035 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.48
• LOG S: -6.61
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 8