4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-[(2-ethoxyphenyl)methyl]piperidine

• ChemBase ID: 835267
• Molecular Formular: C26H31ClN4OS
• Molecular Mass: 483.06854
• Monoisotopic Mass: 482.19071031
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2c(OCC)cccc2)CC1)CC=C
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)c1nnc(n1CC=C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C26H31ClN4OS/c1-3-14-31-25(28-29-26(31)33-19-20-8-7-10-23(27)17-20)21-12-15-30(16-13-21)18-22-9-5-6-11-24(22)32-4-2/h3,5-11,17,21H,1,4,12-16,18-19H2,2H3
• InChIKey: ZJOKAOICIIDUCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-[(2-ethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-1-[(2-ethoxyphenyl)methyl]piperidine
• Synonyms: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2-ethoxybenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2671726
• LogD (pH = 7.4): 5.0413365
• Log P: 5.9197574
• Molar Refractivity: 140.9786 cm^3
• Polarizability: 53.63286 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.02
• LOG S: -7.35
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8