N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-3-methylbenzamide

• ChemBase ID: 193130
• Molecular Formular: C20H27Cl3N2O2
• Molecular Mass: 433.79958
• Monoisotopic Mass: 432.11381115
• SMILES: N(C(=O)c1cc(ccc1)C)C(C(Cl)(Cl)Cl)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Cc1cccc(c1)C(=O)NC(C(Cl)(Cl)Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27Cl3N2O2/c1-14-6-4-7-15(12-14)18(26)24-19(20(21,22)23)27-13-16-8-5-11-25-10-3-2-9-17(16)25/h4,6-7,12,16-17,19H,2-3,5,8-11,13H2,1H3,(H,24,26)/t16-,17+,19?/m0/s1
• InChIKey: CLNSIKDNQYFEGP-PZEDNMLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-3-methylbenzamide
• IUPAC Traditional name: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-3-methylbenzamide

Database IDs

• PubChem SID: 164249040
• PubChem CID: 6353205

CALCULATED PROPERTIES

• Acid pKa: 14.65758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5286273
• LogD (pH = 7.4): 2.9567037
• Log P: 4.854139
• Molar Refractivity: 112.7924 cm^3
• Polarizability: 43.347286 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