2-[3-oxo-2-(propan-2-yl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 552095
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: N1(C(=O)c2[nH]c3c(c(=O)c2)cccc3)C(C(=O)NCC1)C(C)C
• Canonical SMILES: CC(C1C(=O)NCCN1C(=O)c1cc(=O)c2c([nH]1)cccc2)C
• InChI: InChI=1S/C17H19N3O3/c1-10(2)15-16(22)18-7-8-20(15)17(23)13-9-14(21)11-5-3-4-6-12(11)19-13/h3-6,9-10,15H,7-8H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: HHMILCSYAJPCIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-2-(propan-2-yl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-(2-isopropyl-3-oxopiperazine-1-carbonyl)-1H-quinolin-4-one
• Synonyms: 2-[(2-isopropyl-3-oxopiperazin-1-yl)carbonyl]quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.243478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.396666
• LogD (pH = 7.4): 1.3423077
• Log P: 1.3974173
• Molar Refractivity: 88.2636 cm^3
• Polarizability: 32.512978 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.02
• LOG S: -2.36
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 2