1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 558686
• Molecular Formular: C23H26N4O2S
• Molecular Mass: 422.54314
• Monoisotopic Mass: 422.17764709
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2cc3c(OCO3)cc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccc2c(c1)OCO2)SCc1ccccc1
• InChI: InChI=1S/C23H26N4O2S/c1-26-22(24-25-23(26)30-15-17-6-3-2-4-7-17)19-8-5-11-27(14-19)13-18-9-10-20-21(12-18)29-16-28-20/h2-4,6-7,9-10,12,19H,5,8,11,13-16H2,1H3
• InChIKey: ZLCMLCKMSDMXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6959369
• LogD (pH = 7.4): 3.4603016
• Log P: 4.164467
• Molar Refractivity: 121.4122 cm^3
• Polarizability: 46.35121 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: 6
• H Donor: 0
• Log P: 2.8
• LOG S: -5.15
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 6