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

• ChemBase ID: 828766
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(C(=O)N2C(C(=O)NCC2)C(C)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CC(C1C(=O)NCCN1C(=O)c1c[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C17H19N3O3/c1-10(2)14-16(22)18-7-8-20(14)17(23)13-9-19-15(21)12-6-4-3-5-11(12)13/h3-6,9-10,14H,7-8H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: KIBZISXOBIIQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.577826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.63517666
• LogD (pH = 7.4): 0.63515216
• Log P: 0.63517773
• Molar Refractivity: 85.3746 cm^3
• Polarizability: 32.38483 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: -0.46
• LOG S: -2.4
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 2