ethyl 1-[2-(benzyloxy)ethyl]-4-phenylpiperidine-4-carboxylate

• ChemBase ID: 1306
• Molecular Formular: C23H29NO3
• Molecular Mass: 367.48126
• Monoisotopic Mass: 367.21474379
• SMILES: O(C(=O)C1(CCN(CC1)CCOCc1ccccc1)c1ccccc1)CC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCOCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3
• InChIKey: UVTBZAWTRVBTMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(benzyloxy)ethyl]-4-phenylpiperidine-4-carboxylate
• IUPAC Traditional name: benzethidine
• Synonyms: Benzethidine

Database IDs

• CAS Number: 3691-78-9
• PubChem SID: 46507451; 160964766
• PubChem CID: 62516
• Chemspider ID: 56290
• DrugBank ID: DB01518
• Unique Ingredient Identifier: X0I74BAR02
• Wikipedia Title: Benzethidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5753652
• LogD (pH = 7.4): 3.3472648
• Log P: 4.133298
• Molar Refractivity: 108.1398 cm^3
• Polarizability: 42.440403 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.98
• LOG S: -4.74
• Solubility (Water): 6.73e-03 g/l

PROPERTIES

Pharmacology Properties

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

DETAILS

DrugBank - DB01518

Drug information: illicit; experimental