N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}benzamide

• ChemBase ID: 193217
• Molecular Formular: C19H25Cl3N2O2
• Molecular Mass: 419.773
• Monoisotopic Mass: 418.09816109
• SMILES: N(C(=O)c1ccccc1)C(C(Cl)(Cl)Cl)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1ccccc1)NC(C(Cl)(Cl)Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H25Cl3N2O2/c20-19(21,22)18(23-17(25)14-7-2-1-3-8-14)26-13-15-9-6-12-24-11-5-4-10-16(15)24/h1-3,7-8,15-16,18H,4-6,9-13H2,(H,23,25)/t15-,16+,18?/m0/s1
• InChIKey: IZIOHWSZNUHKRR-SWQDIRLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}benzamide
• IUPAC Traditional name: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}benzamide

Database IDs

• PubChem SID: 164249127
• PubChem CID: 16398034

CALCULATED PROPERTIES

• Acid pKa: 14.583985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0152059
• LogD (pH = 7.4): 2.4432824
• Log P: 4.340718
• Molar Refractivity: 107.7512 cm^3
• Polarizability: 41.590492 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds