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

• ChemBase ID: 193371
• Molecular Formular: C19H24BrCl3N2O2
• Molecular Mass: 498.66906
• Monoisotopic Mass: 496.00867306
• SMILES: N(C(=O)c1ccc(cc1)Br)C(C(Cl)(Cl)Cl)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Brc1ccc(cc1)C(=O)NC(C(Cl)(Cl)Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H24BrCl3N2O2/c20-15-8-6-13(7-9-15)17(26)24-18(19(21,22)23)27-12-14-4-3-11-25-10-2-1-5-16(14)25/h6-9,14,16,18H,1-5,10-12H2,(H,24,26)/t14-,16+,18?/m0/s1
• InChIKey: VOUZVBHUPLKNBV-QJZXMCBYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249281
• PubChem CID: 16398074

CALCULATED PROPERTIES

• Acid pKa: 14.377265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7839586
• LogD (pH = 7.4): 3.212035
• Log P: 5.1094704
• Molar Refractivity: 115.374 cm^3
• Polarizability: 44.4808 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds