1-(2-ethoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase ID: 363155
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H27N5O2/c1-2-33-25-13-6-5-12-24(25)29-14-16-30(17-15-29)26(32)23-19-31(28-27-23)18-21-10-7-9-20-8-3-4-11-22(20)21/h3-13,19H,2,14-18H2,1H3
• InChIKey: HDSSVTBSYGJQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC Traditional name: 1-(2-ethoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine
• Synonyms: 1-(2-ethoxyphenyl)-4-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3551807
• LogD (pH = 7.4): 4.3553963
• Log P: 4.355399
• Molar Refractivity: 140.6414 cm^3
• Polarizability: 49.696026 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: 5
• H Donor: 0
• Log P: 3.23
• LOG S: -5.88
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4