3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 493867
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H25N3O4/c1-14-10-15(2)22(3)20(25)19(14)21(26)24-8-6-23(7-9-24)12-16-4-5-17-18(11-16)28-13-27-17/h4-5,10-11H,6-9,12-13H2,1-3H3
• InChIKey: AVFPWSFTYJRUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
• Synonyms: 3-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-1,4,6-trimethylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 107.1626 cm^3
• Polarizability: 40.587574 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.23910855
• LogD (pH = 7.4): 1.0747231
• Log P: 1.1084508

供应商提供(Chembridge)

• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 1.35
• LOG S: -3.15