1-(2,6-dimethylpyridin-4-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine

• ChemBase ID: 688258
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)cccc1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H21N7O/c1-13-11-15(12-14(2)20-13)25-7-9-26(10-8-25)19(27)17-6-4-3-5-16(17)18-21-23-24-22-18/h3-6,11-12H,7-10H2,1-2H3,(H,21,22,23,24)
• InChIKey: NAWCFPQTUAASSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylpyridin-4-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-(2,6-dimethylpyridin-4-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• Synonyms: 1-(2,6-dimethyl-4-pyridinyl)-4-[2-(1H-tetrazol-5-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1332417
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7657418
• LogD (pH = 7.4): -1.8794391
• Log P: -2.0220232
• Molar Refractivity: 115.8667 cm^3
• Polarizability: 38.50748 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -2.23
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3