tetradecahydro-1H-5a,10a,15a-triazatriphenylene

• ChemBase ID: 179015
• Molecular Formular: C15H27N3
• Molecular Mass: 249.39498
• Monoisotopic Mass: 249.22049788
• SMILES: N12C3N(C4N(C1CCCC2)CCCC4)CCCC3
• Canonical SMILES: C1CCC2N(C1)C1CCCCN1C1N2CCCC1
• InChI: InChI=1S/C15H27N3/c1-4-10-16-13(7-1)17-11-5-2-9-15(17)18-12-6-3-8-14(16)18/h13-15H,1-12H2
• InChIKey: DKOLZPGCABHTDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradecahydro-1H-5a,10a,15a-triazatriphenylene
• IUPAC Traditional name: tetradecahydro-1H-5a,10a,15a-triazatriphenylene
• Synonyms: Dodecahydro-1H,6H,11H-tripyrido[1,2-a:1',2'-c:1'',2''-e]-s-triazine; NSC 405568; α-Tripiperideine

Database IDs

• CAS Number: 522-33-8
• PubChem SID: 164234925
• PubChem CID: 136344

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0342073
• LogD (pH = 7.4): 2.8690045
• Log P: 2.8985617
• Molar Refractivity: 75.0273 cm^3
• Polarizability: 30.040268 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Yellow Solid