2-methyl-4-(4-methylphenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine

• ChemBase ID: 852545
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C20H22N6O/c1-14-7-9-16(10-8-14)25-11-12-26(15(2)13-25)20(27)18-6-4-3-5-17(18)19-21-23-24-22-19/h3-10,15H,11-13H2,1-2H3,(H,21,22,23,24)
• InChIKey: GWQBKJTYZQFFIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.188148
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.028532
• LogD (pH = 7.4): 1.6175617
• Log P: 2.7668712
• Molar Refractivity: 118.3006 cm^3
• Polarizability: 39.477592 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -3.09
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3