2-(2H-1,3-benzodioxol-5-yl)-1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]ethan-1-one

• ChemBase ID: 470584
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c1-15-13-22(17-4-6-18(25-2)7-5-17)9-10-23(15)21(24)12-16-3-8-19-20(11-16)27-14-26-19/h3-8,11,15H,9-10,12-14H2,1-2H3
• InChIKey: ORFPQRLDCMMOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone
• Synonyms: 1-(1,3-benzodioxol-5-ylacetyl)-4-(4-methoxyphenyl)-2-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8522427
• LogD (pH = 7.4): 2.871529
• Log P: 2.8717806
• Molar Refractivity: 102.1787 cm^3
• Polarizability: 39.4167 Å^3
• Polar Surface Area: 51.24 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: 2.8
• LOG S: -4.28
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4