1-methyl-4-phenyl-3-(prop-2-en-1-yl)piperidin-4-yl propanoate

• ChemBase ID: 1328
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: O(C1(C(CN(CC1)C)CC=C)c1ccccc1)C(=O)CC
• Canonical SMILES: C=CCC1CN(C)CCC1(OC(=O)CC)c1ccccc1
• InChI: InChI=1S/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3
• InChIKey: KGYFOSCXVAXULR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenyl-3-(prop-2-en-1-yl)piperidin-4-yl propanoate
• IUPAC Traditional name: allylprodine
• Synonyms: Allylprodine; Allylprodine

Database IDs

• CAS Number: 25384-17-2
• PubChem SID: 46505931; 160964788
• PubChem CID: 32938
• Chemspider ID: 30495
• DrugBank ID: DB01542
• Unique Ingredient Identifier: 4343OEZ18O
• Wikipedia Title: Allylprodine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.07791951
• LogD (pH = 7.4): 1.5737587
• Log P: 3.362605
• Molar Refractivity: 85.6555 cm^3
• Polarizability: 33.75848 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.82
• LOG S: -3.79
• Solubility (Water): 4.62e-02 g/l

PROPERTIES

Pharmacology Properties

• Legal Status: Class A (UK); Schedule I (US)

DETAILS

DrugBank - DB01542

Drug information: illicit; experimental