methyl 3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]benzoate

• ChemBase ID: 855823
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C21H24N2O3/c1-15-7-4-5-10-19(15)22-11-12-23(16(2)14-22)20(24)17-8-6-9-18(13-17)21(25)26-3/h4-10,13,16H,11-12,14H2,1-3H3
• InChIKey: COVRZZQWIHBGDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]benzoate
• IUPAC Traditional name: methyl 3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]benzoate
• Synonyms: methyl 3-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9344966
• LogD (pH = 7.4): 3.942844
• Log P: 3.9429514
• Molar Refractivity: 102.9637 cm^3
• Polarizability: 38.555504 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.84
• LOG S: -4.19
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4