1-(4-{4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-1-yl}phenyl)ethan-1-one

• ChemBase ID: 402106
• Molecular Formular: C24H27N5O2
• Molecular Mass: 417.50348
• Monoisotopic Mass: 417.21647513
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H27N5O2/c1-19(30)21-9-11-22(12-10-21)27-14-16-28(17-15-27)24(31)23-18-29(26-25-23)13-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,18H,5,8,13-17H2,1H3
• InChIKey: SBINIACYCNTLEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-1-yl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{4-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperazin-1-yl}phenyl)ethanone
• Synonyms: 1-[4-(4-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.563396
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4575617
• LogD (pH = 7.4): 3.4576619
• Log P: 3.457663
• Molar Refractivity: 132.7382 cm^3
• Polarizability: 45.17263 Å^3
• Polar Surface Area: 71.33 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: 1.96
• LOG S: -5.39
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7