1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 582149
• Molecular Formular: C23H25ClN4O3S
• Molecular Mass: 472.9876
• Monoisotopic Mass: 472.13358936
• SMILES: n1(c(nnc1SC)C1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SC)nnc1C1CCN(CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H25ClN4O3S/c1-29-18-5-3-4-17(11-18)28-22(25-26-23(28)32-2)15-6-8-27(9-7-15)13-16-10-20-21(12-19(16)24)31-14-30-20/h3-5,10-12,15H,6-9,13-14H2,1-2H3
• InChIKey: GHSPQVAYQDGPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-[4-(3-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.543391
• LogD (pH = 7.4): 4.1623354
• Log P: 4.4921966
• Molar Refractivity: 138.2693 cm^3
• Polarizability: 49.662903 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.74
• LOG S: -4.96
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 4