piperidin-4-ylmethyl propanoate hydrochloride

• ChemBase ID: 45758
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(=O)(OCC1CCNCC1)CC.Cl
• Canonical SMILES: CCC(=O)OCC1CCNCC1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-2-9(11)12-7-8-3-5-10-6-4-8;/h8,10H,2-7H2,1H3;1H
• InChIKey: MLVICWWTNVVWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-4-ylmethyl propanoate hydrochloride
• IUPAC Traditional name: piperidin-4-ylmethyl propanoate hydrochloride
• Synonyms: 4-Piperidinylmethyl propanoate hydrochloride

Database IDs

• MDL Number: MFCD13559769
• PubChem SID: 162050521
• PubChem CID: 53410159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5039778
• LogD (pH = 7.4): -2.0432062
• Log P: 0.7274431
• Molar Refractivity: 47.0141 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false