4-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-3,3-dimethylpiperazin-2-one

• ChemBase ID: 468665
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: N1(C(=O)CC(c2cc3c(OCO3)cc2)c2ccccc2)C(C(=O)NCC1)(C)C
• Canonical SMILES: O=C(N1CCNC(=O)C1(C)C)CC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-22(2)21(26)23-10-11-24(22)20(25)13-17(15-6-4-3-5-7-15)16-8-9-18-19(12-16)28-14-27-18/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: CEAUWVOOKDBVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-3,3-dimethylpiperazin-2-one
• IUPAC Traditional name: 4-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-3,3-dimethylpiperazin-2-one
• Synonyms: 4-[3-(1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-3,3-dimethyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.820092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4647508
• LogD (pH = 7.4): 2.4647505
• Log P: 2.4647508
• Molar Refractivity: 104.0344 cm^3
• Polarizability: 40.650223 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -2.74
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4