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

• ChemBase ID: 537764
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C23H23N3O2/c1-16-5-7-18(8-6-16)24-11-13-25(14-12-24)23(28)20-15-26-10-9-17-3-2-4-19(21(17)26)22(20)27/h2-8,15H,9-14H2,1H3
• InChIKey: VFVIDXFGWBIZFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[4-(4-methylphenyl)piperazine-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-(4-methylphenyl)piperazine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• Synonyms: 5-{[4-(4-methylphenyl)-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): 3.2954361
• LogD (pH = 7.4): 3.3049421
• Log P: 3.3050647
• Molar Refractivity: 111.8428 cm^3
• Polarizability: 41.130753 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: 0.92
• LOG S: -5.41
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 2