1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1-benzofuran-7-carbonyl)piperazine

• ChemBase ID: 717768
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c1(C(=O)N2CCN(Cc3cc4c(OCO4)cc3)CC2)c2oc(cc2ccc1)C
• Canonical SMILES: Cc1oc2c(c1)cccc2C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22N2O4/c1-15-11-17-3-2-4-18(21(17)28-15)22(25)24-9-7-23(8-10-24)13-16-5-6-19-20(12-16)27-14-26-19/h2-6,11-12H,7-10,13-14H2,1H3
• InChIKey: FXJABEDBQLOBRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1-benzofuran-7-carbonyl)piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-1-benzofuran-7-carbonyl)piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methyl-1-benzofuran-7-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.030762
• LogD (pH = 7.4): 2.7970495
• Log P: 2.8247492
• Molar Refractivity: 105.3502 cm^3
• Polarizability: 41.363754 Å^3
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.68
• LOG S: -2.77
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 3