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

• ChemBase ID: 493224
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(OCO2)cc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25N3O4/c29-24(27-14-17-6-8-22-23(12-17)32-16-31-22)13-21-25(30)26-9-10-28(21)15-18-5-7-19-3-1-2-4-20(19)11-18/h1-8,11-12,21H,9-10,13-16H2,(H,26,30)(H,27,29)
• InChIKey: MVNASUKPYIHISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937959
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0624365
• LogD (pH = 7.4): 2.2338653
• Log P: 2.3187034
• Molar Refractivity: 119.5131 cm^3
• Polarizability: 47.82753 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: 3.56
• LOG S: -2.38
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6