4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]-1-[(2E)-2-methylbut-2-en-1-yl]piperidine

• ChemBase ID: 563641
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: n1(c(nnc1SC)C1CCN(C/C(=C/C)/C)CC1)c1cc(OC)ccc1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)c1nnc(n1c1cccc(c1)OC)SC)\C
• InChI: InChI=1S/C20H28N4OS/c1-5-15(2)14-23-11-9-16(10-12-23)19-21-22-20(26-4)24(19)17-7-6-8-18(13-17)25-3/h5-8,13,16H,9-12,14H2,1-4H3/b15-5+
• InChIKey: HGTMCVFXTPHBOY-PJQLUOCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]-1-[(2E)-2-methylbut-2-en-1-yl]piperidine
• IUPAC Traditional name: 4-[4-(3-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]-1-[(2E)-2-methylbut-2-en-1-yl]piperidine
• Synonyms: 4-[4-(3-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]-1-[(2E)-2-methyl-2-buten-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8741268
• LogD (pH = 7.4): 2.5786204
• Log P: 3.9016912
• Molar Refractivity: 122.2032 cm^3
• Polarizability: 42.869724 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.14
• LOG S: -4.96
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4