10-(3-oxo-4-phenylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase ID: 511197
• Molecular Formular: C22H19N3O3
• Molecular Mass: 373.40456
• Monoisotopic Mass: 373.14264148
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C22H19N3O3/c26-19-14-24(11-12-25(19)16-6-2-1-3-7-16)22(28)18-13-23-10-9-15-5-4-8-17(20(15)23)21(18)27/h1-8,13H,9-12,14H2
• InChIKey: BXMQKKZLSWIIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3-oxo-4-phenylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC Traditional name: 10-(3-oxo-4-phenylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• Synonyms: 5-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291745
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6582297
• LogD (pH = 7.4): 1.6582297
• Log P: 1.6582298
• Molar Refractivity: 105.7618 cm^3
• Polarizability: 39.42984 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.15
• LOG S: -2.9
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 2