1-[(2E)-3-phenylprop-2-en-1-yl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine

• ChemBase ID: 576086
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H22N6O/c28-21(19-11-5-4-10-18(19)20-22-24-25-23-20)27-15-13-26(14-16-27)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2,(H,22,23,24,25)/b9-6+
• InChIKey: QHQMQPSHMDIKIJ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• Synonyms: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-[2-(1H-tetrazol-5-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.116956
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88225853
• LogD (pH = 7.4): 1.098296
• Log P: 0.8287163
• Molar Refractivity: 123.2733 cm^3
• Polarizability: 41.61836 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -3.17
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5