6-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 406341
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-21(15-6-3-2-4-7-15)10-5-11-24(13-21)20(27)14-8-9-16-17(12-14)23-19(26)18(25)22-16/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: YLLJPYBQWDRULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]-1,4-dihydroquinoxaline-2,3-dione

CALCULATED PROPERTIES

JChem

• Log P: 2.6567426
• Molar Refractivity: 104.9137 cm^3
• Polarizability: 38.427143 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.029775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6567302
• LogD (pH = 7.4): 2.655776

供应商提供(Chembridge)

• Log P: 1.87
• LOG S: -3.98
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2