2-{5-[1-(4-methylpiperidin-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase ID: 578556
• Molecular Formular: C15H28N4OS
• Molecular Mass: 312.47402
• Monoisotopic Mass: 312.19838254
• SMILES: c1(nc(nn1CCO)CCSC)C(N1CCC(CC1)C)C
• Canonical SMILES: OCCn1nc(nc1C(N1CCC(CC1)C)C)CCSC
• InChI: InChI=1S/C15H28N4OS/c1-12-4-7-18(8-5-12)13(2)15-16-14(6-11-21-3)17-19(15)9-10-20/h12-13,20H,4-11H2,1-3H3
• InChIKey: WDEWORYMDJDYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(4-methylpiperidin-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[1-(4-methylpiperidin-1-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}ethanol
• Synonyms: 2-{5-[1-(4-methylpiperidin-1-yl)ethyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.502892
• LogD (pH = 7.4): 1.9849199
• Log P: 2.1912813
• Molar Refractivity: 101.1876 cm^3
• Polarizability: 34.51066 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -2.15
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 7