2-(piperidin-4-yl)ethyl cyclobutanecarboxylate hydrochloride

• ChemBase ID: 45838
• Molecular Formular: C12H22ClNO2
• Molecular Mass: 247.76158
• Monoisotopic Mass: 247.13390663
• SMILES: C(=O)(C1CCC1)OCCC1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCC1)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C12H21NO2.ClH/c14-12(11-2-1-3-11)15-9-6-10-4-7-13-8-5-10;/h10-11,13H,1-9H2;1H
• InChIKey: AOARLMXPKAVPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)ethyl cyclobutanecarboxylate hydrochloride
• IUPAC Traditional name: 2-(piperidin-4-yl)ethyl cyclobutanecarboxylate hydrochloride
• Synonyms: 2-(4-Piperidinyl)ethyl cyclobutanecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13559820
• PubChem SID: 162050601
• PubChem CID: 56829566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6136986
• LogD (pH = 7.4): -1.1573087
• Log P: 1.6178871
• Molar Refractivity: 59.0654 cm^3
• Polarizability: 23.664925 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false