3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 746766
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCN(C(=O)C(C)(C)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-5-6-17-15(11-14)12-16(18(24)21-17)13-22-7-9-23(10-8-22)19(25)20(2,3)4/h5-6,11-12H,7-10,13H2,1-4H3,(H,21,24)
• InChIKey: LHHLMRJDRVDPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-6-methyl-1H-quinolin-2-one
• Synonyms: 3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-6-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7031054
• LogD (pH = 7.4): 2.7476585
• Log P: 2.8076398
• Molar Refractivity: 102.2027 cm^3
• Polarizability: 38.336086 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -4.07
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3