4-[5-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase ID: 865815
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(n(nc(n1)CCSC)C1CCN(CC1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CSCCc1nn(c(n1)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C
• InChI: InChI=1S/C19H26N4O2S/c1-22-8-5-15(6-9-22)23-19(20-18(21-23)7-10-26-2)12-14-3-4-16-17(11-14)25-13-24-16/h3-4,11,15H,5-10,12-13H2,1-2H3
• InChIKey: JOVSSEFIHGQGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
• IUPAC Traditional name: 4-[5-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]-1-methylpiperidine
• Synonyms: 4-{5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.12286212
• LogD (pH = 7.4): 1.6374439
• Log P: 2.8925025
• Molar Refractivity: 116.2217 cm^3
• Polarizability: 40.34725 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.74
• LOG S: -3.26
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 6