methyl 3-[2-(piperidin-4-yl)ethoxy]propanoate hydrochloride

• ChemBase ID: 46847
• Molecular Formular: C11H22ClNO3
• Molecular Mass: 251.75028
• Monoisotopic Mass: 251.12882125
• SMILES: C(=O)(CCOCCC1CCNCC1)OC.Cl
• Canonical SMILES: COC(=O)CCOCCC1CCNCC1.Cl
• InChI: InChI=1S/C11H21NO3.ClH/c1-14-11(13)5-9-15-8-4-10-2-6-12-7-3-10;/h10,12H,2-9H2,1H3;1H
• InChIKey: RGNQKOYFZKBVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(piperidin-4-yl)ethoxy]propanoate hydrochloride
• IUPAC Traditional name: methyl 3-[2-(piperidin-4-yl)ethoxy]propanoate hydrochloride
• Synonyms: Methyl 3-[2-(4-piperidinyl)ethoxy]propanoate hydrochloride

Database IDs

• MDL Number: MFCD13560734
• PubChem SID: 162051610
• PubChem CID: 56830624

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7751722
• LogD (pH = 7.4): -2.3187826
• Log P: 0.45641342
• Molar Refractivity: 58.218 cm^3
• Polarizability: 23.25672 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false