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

• ChemBase ID: 524569
• Molecular Formular: C25H31N5O2S
• Molecular Mass: 465.61094
• Monoisotopic Mass: 465.21984626
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2ncccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC2CCCO2)nnc1C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H31N5O2S/c1-31-22-8-4-7-21(16-22)30-24(27-28-25(30)33-18-23-9-5-15-32-23)19-10-13-29(14-11-19)17-20-6-2-3-12-26-20/h2-4,6-8,12,16,19,23H,5,9-11,13-15,17-18H2,1H3
• InChIKey: FFGGDHGBDXSUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3214331
• LogD (pH = 7.4): 2.9477422
• Log P: 3.2876213
• Molar Refractivity: 143.4764 cm^3
• Polarizability: 51.756985 Å^3
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.12
• LOG S: -5.28
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 7