2-ethoxy-6-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 683878
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2c(c(OCC)ccc2)O)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C20H28N4O2S/c1-4-12-27-20-22-21-19(23(20)3)16-9-7-11-24(14-16)13-15-8-6-10-17(18(15)25)26-5-2/h4,6,8,10,16,25H,1,5,7,9,11-14H2,2-3H3
• InChIKey: VJVIRAPNZQBBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-6-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-ethoxy-6-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 2-({3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)-6-ethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.524688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33595455
• LogD (pH = 7.4): 1.984157
• Log P: 2.9221327
• Molar Refractivity: 113.3881 cm^3
• Polarizability: 42.7021 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.15
• LOG S: -4.49
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 6