N-[(1-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

• ChemBase ID: 622742
• Molecular Formular: C23H26N2O
• Molecular Mass: 346.46534
• Monoisotopic Mass: 346.20451346
• SMILES: N1(C2c3c(CCc4c2cccc4)cccc3)CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)C1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C23H26N2O/c1-17(26)24-15-18-7-6-14-25(16-18)23-21-10-4-2-8-19(21)12-13-20-9-3-5-11-22(20)23/h2-5,7-11,23H,6,12-16H2,1H3,(H,24,26)
• InChIKey: LTGLWXOFZBMUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-5,6-dihydro-2H-pyridin-3-yl)methyl]acetamide
• Synonyms: N-{[1-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.955956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.459079
• LogD (pH = 7.4): 2.1138208
• Log P: 3.5809064
• Molar Refractivity: 107.4263 cm^3
• Polarizability: 41.09508 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.06
• LOG S: -5.45
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3