N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 368653
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(OCO2)cc1)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H27N3O4/c1-19(2,3)11-22-7-6-20-18(24)14(22)9-17(23)21-10-13-4-5-15-16(8-13)26-12-25-15/h4-5,8,14H,6-7,9-12H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: TYEUYOXSMVCSQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.95409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.57488924
• LogD (pH = 7.4): 0.9715315
• Log P: 1.2270577
• Molar Refractivity: 96.5926 cm^3
• Polarizability: 38.125248 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -0.69
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6