4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase ID: 829950
• Molecular Formular: C25H29N3O
• Molecular Mass: 387.51726
• Monoisotopic Mass: 387.23106256
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C25H29N3O/c1-19-5-2-6-20(15-19)17-26-11-13-27(14-12-26)18-22-16-24(29)28-10-4-8-21-7-3-9-23(22)25(21)28/h2-3,5-7,9,15-16H,4,8,10-14,17-18H2,1H3
• InChIKey: XFKHKEHBXCQLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC Traditional name: 4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• Synonyms: 7-{[4-(3-methylbenzyl)piperazin-1-yl]methyl}-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0163196
• LogD (pH = 7.4): 2.7870054
• Log P: 3.7580497
• Molar Refractivity: 119.7931 cm^3
• Polarizability: 45.71328 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.34
• LOG S: -5.73
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4