1-(2-methyl-1-benzofuran-7-carbonyl)-4-[(2-methylphenyl)methyl]piperazine

• ChemBase ID: 433015
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c1(C(=O)N2CCN(Cc3c(C)cccc3)CC2)c2oc(cc2ccc1)C
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H24N2O2/c1-16-6-3-4-7-19(16)15-23-10-12-24(13-11-23)22(25)20-9-5-8-18-14-17(2)26-21(18)20/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: NXMUAXUOSMQRRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1-benzofuran-7-carbonyl)-4-[(2-methylphenyl)methyl]piperazine
• IUPAC Traditional name: 1-(2-methyl-1-benzofuran-7-carbonyl)-4-[(2-methylphenyl)methyl]piperazine
• Synonyms: 1-[(2-methyl-1-benzofuran-7-yl)carbonyl]-4-(2-methylbenzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9774945
• LogD (pH = 7.4): 3.4879134
• Log P: 3.714937
• Molar Refractivity: 104.6245 cm^3
• Polarizability: 40.69785 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -4.53
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3