ethyl 3-(piperidin-3-yl)butanoate hydrochloride

• ChemBase ID: 239069
• Molecular Formular: C11H22ClNO2
• Molecular Mass: 235.75088
• Monoisotopic Mass: 235.13390663
• SMILES: C(=O)(CC(C1CNCCC1)C)OCC.Cl
• Canonical SMILES: CCOC(=O)CC(C1CCCNC1)C.Cl
• InChI: InChI=1S/C11H21NO2.ClH/c1-3-14-11(13)7-9(2)10-5-4-6-12-8-10;/h9-10,12H,3-8H2,1-2H3;1H
• InChIKey: KWUKZESGKOJTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(piperidin-3-yl)butanoate hydrochloride
• IUPAC Traditional name: ethyl 3-(piperidin-3-yl)butanoate hydrochloride
• Synonyms: ethyl 3-(piperidin-3-yl)butanoate hydrochloride

Database IDs

• MDL Number: MFCD22378673
• PubChem SID: 164294979
• PubChem CID: 71756322

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.85329
• LogD (pH = 7.4): -1.4786978
• Log P: 1.3810772
• Molar Refractivity: 56.2407 cm^3
• Polarizability: 22.55125 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.87

Product Information

• Purity: 95%