1-(4-acetylpiperazin-1-yl)-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethan-1-one

• ChemBase ID: 364934
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: C1(CC(=O)N2CCN(C(=O)C)CC2)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C23H26N2O2/c1-17(26)24-12-14-25(15-13-24)23(27)16-22-20-8-4-2-6-18(20)10-11-19-7-3-5-9-21(19)22/h2-9,22H,10-16H2,1H3
• InChIKey: CELWFCRTUBCCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylpiperazin-1-yl)-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-(4-acetylpiperazin-1-yl)-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethanone
• Synonyms: 1-acetyl-4-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylacetyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.753926
• LogD (pH = 7.4): 2.753926
• Log P: 2.753926
• Molar Refractivity: 106.8273 cm^3
• Polarizability: 40.98291 Å^3
• Polar Surface Area: 40.62 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: 3.0
• LOG S: -3.34
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2