3-ethyl-1-methyl-4-phenylpiperidin-4-yl propanoate

• ChemBase ID: 1337
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: O(C1(C(CN(CC1)C)CC)c1ccccc1)C(=O)CC
• Canonical SMILES: CCC1CN(C)CCC1(OC(=O)CC)c1ccccc1
• InChI: InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3
• InChIKey: ODEGQXRCQDVXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-methyl-4-phenylpiperidin-4-yl propanoate
• IUPAC Traditional name: betameprodina
• Synonyms: Betameprodine

Database IDs

• CAS Number: 468-50-8
• PubChem SID: 160964797; 46505637
• PubChem CID: 61118

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.027126439
• LogD (pH = 7.4): 1.5155181
• Log P: 3.2220244
• Molar Refractivity: 81.0104 cm^3
• Polarizability: 32.151123 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.46
• LOG S: -3.12
• Solubility (Water): 2.11e-01 g/l

DETAILS

DrugBank - DB01552

Drug information: illicit; experimental