4-(4-{1-[2-(methylsulfanyl)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 517812
• Molecular Formular: C17H20N6S
• Molecular Mass: 340.4459
• Monoisotopic Mass: 340.14701567
• SMILES: c1(c2n(c3c(SC)cccc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: CSc1ccccc1n1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C17H20N6S/c1-24-16-5-3-2-4-15(16)22-11-10-19-17(22)14-12-23(21-20-14)13-6-8-18-9-7-13/h2-5,10-13,18H,6-9H2,1H3
• InChIKey: NNIKCXPECLQFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-[2-(methylsulfanyl)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 4-(4-{1-[2-(methylsulfanyl)phenyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• Synonyms: 4-(4-{1-[2-(methylthio)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7900736
• LogD (pH = 7.4): -0.14283429
• Log P: 2.4659905
• Molar Refractivity: 128.9117 cm^3
• Polarizability: 38.45178 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -2.82
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4