3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine

• ChemBase ID: 536609
• Molecular Formular: C24H28N4O3S
• Molecular Mass: 452.56912
• Monoisotopic Mass: 452.18821178
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2cc3c(c(c2)OC)OCO3)CCC1)C
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2nnc(n2C)SCc2ccccc2)cc2c1OCO2
• InChI: InChI=1S/C24H28N4O3S/c1-27-23(25-26-24(27)32-15-17-7-4-3-5-8-17)19-9-6-10-28(14-19)13-18-11-20(29-2)22-21(12-18)30-16-31-22/h3-5,7-8,11-12,19H,6,9-10,13-16H2,1-2H3
• InChIKey: TXQKLOCYLPZRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine
• IUPAC Traditional name: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine
• Synonyms: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7345101
• LogD (pH = 7.4): 3.4642367
• Log P: 4.006796
• Molar Refractivity: 127.8754 cm^3
• Polarizability: 48.873394 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.78
• LOG S: -5.03
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 6