10-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase ID: 479078
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C23H24N4O2/c1-15-12-18(13-16(2)24-15)25-8-10-26(11-9-25)23(29)20-14-27-7-6-17-4-3-5-19(21(17)27)22(20)28/h3-5,12-14H,6-11H2,1-2H3
• InChIKey: WCCHDSGCRNUGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[4-(2,6-dimethylpyridin-4-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-(2,6-dimethylpyridin-4-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-(2,6-dimethyl-4-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): -0.07469252
• LogD (pH = 7.4): 0.22463833
• Log P: 1.8367112
• Molar Refractivity: 113.8277 cm^3
• Polarizability: 41.995457 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: 0.47
• LOG S: -5.57
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2