N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-4-methoxybenzamide

• ChemBase ID: 193174
• Molecular Formular: C20H27Cl3N2O3
• Molecular Mass: 449.79898
• Monoisotopic Mass: 448.10872577
• SMILES: N(C(=O)c1ccc(cc1)OC)C(C(Cl)(Cl)Cl)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(C(Cl)(Cl)Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27Cl3N2O3/c1-27-16-9-7-14(8-10-16)18(26)24-19(20(21,22)23)28-13-15-5-4-12-25-11-3-2-6-17(15)25/h7-10,15,17,19H,2-6,11-13H2,1H3,(H,24,26)/t15-,17+,19?/m0/s1
• InChIKey: ATPAPKBRPPCFQM-NADDXPSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-4-methoxybenzamide
• IUPAC Traditional name: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-4-methoxybenzamide

Database IDs

• PubChem SID: 164249084
• PubChem CID: 16398022

CALCULATED PROPERTIES

• Acid pKa: 14.660523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8575346
• LogD (pH = 7.4): 2.2856112
• Log P: 4.1830463
• Molar Refractivity: 114.2144 cm^3
• Polarizability: 44.13687 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds