1-[3-(3,4-dimethoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-methylpiperazine

• ChemBase ID: 622545
• Molecular Formular: C21H24N6O3
• Molecular Mass: 408.45366
• Monoisotopic Mass: 408.19098866
• SMILES: n1(nnnc1)c1cc(C(=O)N2CCN(CC2)C)cc(c2cc(c(cc2)OC)OC)c1
• Canonical SMILES: COc1ccc(cc1OC)c1cc(cc(c1)n1cnnn1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H24N6O3/c1-25-6-8-26(9-7-25)21(28)17-10-16(11-18(12-17)27-14-22-23-24-27)15-4-5-19(29-2)20(13-15)30-3/h4-5,10-14H,6-9H2,1-3H3
• InChIKey: ZWTYLDOOYNAKAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,4-dimethoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[3-(3,4-dimethoxyphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-4-methylpiperazine
• Synonyms: 1-{[3',4'-dimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.13436402
• LogD (pH = 7.4): 1.3827571
• Log P: 1.4876649
• Molar Refractivity: 115.9774 cm^3
• Polarizability: 44.4739 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.93
• LOG S: -1.95
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 3