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

• ChemBase ID: 1298
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: O(C(=O)C1(CCN(CC1)CCOCCO)c1ccccc1)CC
• Canonical SMILES: OCCOCCN1CCC(CC1)(C(=O)OCC)c1ccccc1
• InChI: InChI=1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3
• InChIKey: KJTKYGFGPQSRRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(2-hydroxyethoxy)ethyl]-4-phenylpiperidine-4-carboxylate
• IUPAC Traditional name: etoxeridine
• Synonyms: Etoxeridine; Etoxeridine; Carbetidine; Atenos

Database IDs

• CAS Number: 469-82-9
• PubChem SID: 46505813; 160964758
• PubChem CID: 61122
• Chemspider ID: 55070
• DrugBank ID: DB01505
• Unique Ingredient Identifier: RHW35E1G7E
• Wikipedia Title: Etoxeridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7607994
• LogD (pH = 7.4): 1.004725
• Log P: 1.7187228
• Molar Refractivity: 89.8195 cm^3
• Polarizability: 35.300133 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.0
• LOG S: -2.37
• Solubility (Water): 1.37e+00 g/l

PROPERTIES

Pharmacology Properties

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

DETAILS

DrugBank - DB01505

Drug information: illicit; experimental