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

• ChemBase ID: 648186
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1ccc(cc1)Cn1cnnn1)c1ccccc1C
• InChI: InChI=1S/C21H24N6O/c1-16-5-3-4-6-20(16)25-11-12-27(17(2)13-25)21(28)19-9-7-18(8-10-19)14-26-15-22-23-24-26/h3-10,15,17H,11-14H2,1-2H3
• InChIKey: YXXFWJXQPLLERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0349586
• LogD (pH = 7.4): 3.0433059
• Log P: 3.0434134
• Molar Refractivity: 123.0276 cm^3
• Polarizability: 40.55706 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.73
• LOG S: -3.42
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4