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

• ChemBase ID: 772078
• Molecular Formular: C24H26N4S2
• Molecular Mass: 434.62004
• Monoisotopic Mass: 434.15988885
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2sc3c(c2)cccc3)CCC1)C
• Canonical SMILES: Cn1c(SCc2ccccc2)nnc1C1CCCN(C1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C24H26N4S2/c1-27-23(25-26-24(27)29-17-18-8-3-2-4-9-18)20-11-7-13-28(15-20)16-21-14-19-10-5-6-12-22(19)30-21/h2-6,8-10,12,14,20H,7,11,13,15-17H2,1H3
• InChIKey: XTDADCYKYIVXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3779287
• LogD (pH = 7.4): 3.9967213
• Log P: 5.549698
• Molar Refractivity: 128.7695 cm^3
• Polarizability: 50.086132 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.49
• LOG S: -7.21
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6