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

• ChemBase ID: 344470
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c26-21-18-8-4-5-16-9-10-25(20(16)18)15-19(21)22(27)24-13-11-23(12-14-24)17-6-2-1-3-7-17/h1-8,15H,9-14H2
• InChIKey: LNITWIVIVAVZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.788012
• LogD (pH = 7.4): 2.7915974
• Log P: 2.7916431
• Molar Refractivity: 106.8016 cm^3
• Polarizability: 39.367073 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.42
• LOG S: -4.83
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 2