3-[4-(2-chlorophenyl)-3-oxopiperazine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinoline-2,5-dione

• ChemBase ID: 326153
• Molecular Formular: C20H18ClN3O4
• Molecular Mass: 399.82762
• Monoisotopic Mass: 399.09858375
• SMILES: c1(C(=O)N2CC(=O)N(c3c(Cl)cccc3)CC2)c(=O)[nH]c2c(c1)C(=O)CCC2
• Canonical SMILES: O=C1CN(CCN1c1ccccc1Cl)C(=O)c1cc2C(=O)CCCc2[nH]c1=O
• InChI: InChI=1S/C20H18ClN3O4/c21-14-4-1-2-6-16(14)24-9-8-23(11-18(24)26)20(28)13-10-12-15(22-19(13)27)5-3-7-17(12)25/h1-2,4,6,10H,3,5,7-9,11H2,(H,22,27)
• InChIKey: BHJVEPZMAJGOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-chlorophenyl)-3-oxopiperazine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinoline-2,5-dione
• IUPAC Traditional name: 3-[4-(2-chlorophenyl)-3-oxopiperazine-1-carbonyl]-1,6,7,8-tetrahydroquinoline-2,5-dione
• Synonyms: 3-{[4-(2-chlorophenyl)-3-oxo-1-piperazinyl]carbonyl}-7,8-dihydro-2,5(1H,6H)-quinolinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.156055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7348927
• LogD (pH = 7.4): 0.7342272
• Log P: 0.7349013
• Molar Refractivity: 104.1659 cm^3
• Polarizability: 39.094944 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -3.32
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 2