3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine

• ChemBase ID: 522172
• Molecular Formular: C21H30N4O3S
• Molecular Mass: 418.5529
• Monoisotopic Mass: 418.20386184
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2c(c(c(cc2)OC)OC)OC)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C21H30N4O3S/c1-6-12-29-21-23-22-20(24(21)2)16-8-7-11-25(14-16)13-15-9-10-17(26-3)19(28-5)18(15)27-4/h6,9-10,16H,1,7-8,11-14H2,2-5H3
• InChIKey: KAIVBIVIVIJFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazol-3-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine
• Synonyms: 3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2,3,4-trimethoxybenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8955411
• LogD (pH = 7.4): 2.6003585
• Log P: 3.0749965
• Molar Refractivity: 119.585 cm^3
• Polarizability: 45.298504 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.73
• LOG S: -4.24
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 6