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

• ChemBase ID: 547371
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CCN(CC1)c1cnccc1
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C21H20N4O2/c26-20-17-5-1-3-15-6-8-25(19(15)17)14-18(20)21(27)24-11-9-23(10-12-24)16-4-2-7-22-13-16/h1-5,7,13-14H,6,8-12H2
• InChIKey: VAUVKPGAAPDQKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2861954
• LogD (pH = 7.4): 1.5682536
• Log P: 1.5739708
• Molar Refractivity: 104.6447 cm^3
• Polarizability: 38.471718 Å^3
• Polar Surface Area: 56.75 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: -0.53
• LOG S: -3.89
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2