1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-2-methyl-4-phenylpiperazine

• ChemBase ID: 340058
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c1(C(=O)N2C(CN(CC2)c2ccccc2)C)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCN(CC1C)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-15-9-10-20-19(13-15)17(3)21(26-20)22(25)24-12-11-23(14-16(24)2)18-7-5-4-6-8-18/h4-10,13,16H,11-12,14H2,1-3H3
• InChIKey: BVYACZOWEDCSKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-2-methyl-4-phenylpiperazine
• IUPAC Traditional name: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-2-methyl-4-phenylpiperazine
• Synonyms: 1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-2-methyl-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5267344
• LogD (pH = 7.4): 4.5319533
• Log P: 4.5320206
• Molar Refractivity: 104.6982 cm^3
• Polarizability: 40.30757 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.02
• LOG S: -5.86
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2