1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[(2-methoxyphenyl)methyl]piperazine

• ChemBase ID: 400236
• Molecular Formular: C22H24ClN5O2
• Molecular Mass: 425.91126
• Monoisotopic Mass: 425.16185271
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H24ClN5O2/c1-30-21-5-3-2-4-18(21)15-26-10-12-27(13-11-26)22(29)20-16-28(25-24-20)14-17-6-8-19(23)9-7-17/h2-9,16H,10-15H2,1H3
• InChIKey: JCYOUISZIOKCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[(2-methoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-[(2-methoxyphenyl)methyl]piperazine
• Synonyms: 1-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-methoxybenzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.684707
• LogD (pH = 7.4): 3.4211054
• Log P: 3.446512
• Molar Refractivity: 128.3615 cm^3
• Polarizability: 44.448902 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.24
• LOG S: -3.67
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5