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

• ChemBase ID: 630937
• Molecular Formular: C26H38N4O2S
• Molecular Mass: 470.67052
• Monoisotopic Mass: 470.27154748
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(CC2CCCCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC2CCCO2)nnc1C1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C26H38N4O2S/c1-31-23-10-5-9-22(17-23)30-25(27-28-26(30)33-19-24-11-6-16-32-24)21-12-14-29(15-13-21)18-20-7-3-2-4-8-20/h5,9-10,17,20-21,24H,2-4,6-8,11-16,18-19H2,1H3
• InChIKey: DEVDPQFCFCDYQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.375525
• LogD (pH = 7.4): 2.4401586
• Log P: 4.813632
• Molar Refractivity: 147.2879 cm^3
• Polarizability: 53.38699 Å^3
• Polar Surface Area: 52.41 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: 4.31
• LOG S: -6.43
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 7