ethyl 1-[2-(oxolan-2-ylmethoxy)ethyl]-4-phenylpiperidine-4-carboxylate

• ChemBase ID: 1263
• Molecular Formular: C21H31NO4
• Molecular Mass: 361.47514
• Monoisotopic Mass: 361.22530848
• SMILES: O(C(=O)C1(CCN(CC1)CCOCC1OCCC1)c1ccccc1)CC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCOCC1CCCO1)c1ccccc1
• InChI: InChI=1S/C21H31NO4/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19/h3-5,7-8,19H,2,6,9-17H2,1H3
• InChIKey: NNCOZXNZFLUYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(oxolan-2-ylmethoxy)ethyl]-4-phenylpiperidine-4-carboxylate
• IUPAC Traditional name: furethidinum; furethidine
• Synonyms: Furethidine; ethyl 4-phenyl-1-(2-tetrahydrofurfuryloxyethyl)piperidine-4-carboxylate

Database IDs

• CAS Number: 2385-81-1
• PubChem SID: 160964723; 46506907
• PubChem CID: 61306
• Chemspider ID: 55245
• DrugBank ID: DB01464
• Unique Ingredient Identifier: 6U9XA4JOD4
• Wikipedia Title: Furethidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.38171428
• LogD (pH = 7.4): 2.1432543
• Log P: 2.8274138
• Molar Refractivity: 101.7819 cm^3
• Polarizability: 40.166927 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.86
• LOG S: -3.87
• Solubility (Water): 4.85e-02 g/l

PROPERTIES

Pharmacology Properties

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

DETAILS

DrugBank - DB01464

Drug information: illicit; experimental