1,5-dimethyl-4-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 427038
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C22H34N4O/c1-16-19(20(27)26(25(16)7)17-11-9-8-10-12-17)15-24(6)18-13-21(2,3)23-22(4,5)14-18/h8-12,18,23H,13-15H2,1-7H3
• InChIKey: WCSDAYIADZGPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-4-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}-2-phenylpyrazol-3-one
• Synonyms: 1,5-dimethyl-4-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4664545
• LogD (pH = 7.4): -1.4273653
• Log P: 2.0805593
• Molar Refractivity: 112.5458 cm^3
• Polarizability: 43.493835 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -3.33
• Polar Surface Area: 42.2 Å^2
• Rotatable Bonds: 4