1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase ID: 462087
• Molecular Formular: C24H27N5O
• Molecular Mass: 401.50408
• Monoisotopic Mass: 401.22156051
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H27N5O/c30-24(23-20-29(26-25-23)15-13-22-10-5-2-6-11-22)28-18-16-27(17-19-28)14-7-12-21-8-3-1-4-9-21/h1-12,20H,13-19H2/b12-7+
• InChIKey: PVLMJSJLRKILGM-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC Traditional name: 1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• Synonyms: 1-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.100436
• LogD (pH = 7.4): 3.870698
• Log P: 3.8987155
• Molar Refractivity: 132.1671 cm^3
• Polarizability: 45.343887 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.47
• LOG S: -4.62
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7