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

• ChemBase ID: 192997
• Molecular Formular: C19H24Cl4N2O2
• Molecular Mass: 454.21806
• Monoisotopic Mass: 452.05918874
• SMILES: N(C(=O)c1cc(Cl)ccc1)C(C(Cl)(Cl)Cl)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Clc1cccc(c1)C(=O)NC(C(Cl)(Cl)Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H24Cl4N2O2/c20-15-7-3-5-13(11-15)17(26)24-18(19(21,22)23)27-12-14-6-4-10-25-9-2-1-8-16(14)25/h3,5,7,11,14,16,18H,1-2,4,6,8-10,12H2,(H,24,26)/t14-,16+,18?/m0/s1
• InChIKey: DWGJOEKNMCQDLE-QJZXMCBYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248907
• PubChem CID: 6353186

CALCULATED PROPERTIES

• Acid pKa: 14.162851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6192507
• LogD (pH = 7.4): 3.047327
• Log P: 4.944762
• Molar Refractivity: 112.556 cm^3
• Polarizability: 43.51771 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