4-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-3-methylpiperazin-2-one

• ChemBase ID: 691994
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c12c(c(cc(n1)CN1C(C(=O)NCC1)C)O)c(ccc2C)C
• Canonical SMILES: O=C1NCCN(C1C)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C17H21N3O2/c1-10-4-5-11(2)16-15(10)14(21)8-13(19-16)9-20-7-6-18-17(22)12(20)3/h4-5,8,12H,6-7,9H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: BSSMIXGHHNDTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-3-methylpiperazin-2-one
• IUPAC Traditional name: 4-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-3-methylpiperazin-2-one
• Synonyms: 4-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]-3-methylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.354404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.082065
• LogD (pH = 7.4): 2.1672897
• Log P: 2.1690025
• Molar Refractivity: 85.3915 cm^3
• Polarizability: 34.131355 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -2.6
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2