2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)phenol

• ChemBase ID: 339734
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)c2c(O)cccc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1ccccc1O
• InChI: InChI=1S/C17H22N4O2S/c1-20-15(18-19-17(20)24-2)11-12-7-9-21(10-8-12)16(23)13-5-3-4-6-14(13)22/h3-6,12,22H,7-11H2,1-2H3
• InChIKey: WKOQAWYPQPADDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)phenol
• IUPAC Traditional name: 2-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)phenol
• Synonyms: 2-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)carbonyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.176164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.655007
• LogD (pH = 7.4): 2.589549
• Log P: 2.6562629
• Molar Refractivity: 98.0226 cm^3
• Polarizability: 36.230103 Å^3
• Polar Surface Area: 71.25 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: 0.84
• LOG S: -1.86
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4