(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl propanoate

• ChemBase ID: 130360
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: C[C@@H]1CN(C)[C@@H](C)C[C@@]1(OC(=O)CC)c1ccccc1
• Canonical SMILES: CCC(=O)O[C@]1(C[C@H](C)N(C[C@H]1C)C)c1ccccc1
• InChI: InChI=1S/C17H25NO2/c1-5-16(19)20-17(15-9-7-6-8-10-15)11-14(3)18(4)12-13(17)2/h6-10,13-14H,5,11-12H2,1-4H3/t13-,14+,17+/m1/s1
• InChIKey: UVITTYOJFDLOGI-KEYYUXOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl propanoate
• IUPAC Traditional name: trimeperidine
• Synonyms: Trimeperidine; Promadol; Trimeperidine

Database IDs

• CAS Number: 64-39-1
• PubChem SID: 162224639
• PubChem CID: 20055107; 6148
• Chemspider ID: 16736164
• Unique Ingredient Identifier: 1M2IB31DTS
• Wikipedia Title: Trimeperidine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.07135766
• LogD (pH = 7.4): 1.4510638
• Log P: 3.1940308
• Molar Refractivity: 80.8282 cm^3
• Polarizability: 32.151123 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true