piperidin-3-ylmethyl benzoate hydrochloride

• ChemBase ID: 45877
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C(=O)(OCC1CNCCC1)c1ccccc1.Cl
• Canonical SMILES: O=C(c1ccccc1)OCC1CCCNC1.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c15-13(12-6-2-1-3-7-12)16-10-11-5-4-8-14-9-11;/h1-3,6-7,11,14H,4-5,8-10H2;1H
• InChIKey: OAHVRRMYXNIWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-3-ylmethyl benzoate hydrochloride
• IUPAC Traditional name: piperidin-3-ylmethyl benzoate hydrochloride
• Synonyms: 3-Piperidinylmethyl benzoate hydrochloride

Database IDs

• MDL Number: MFCD13559844
• PubChem SID: 162050640
• PubChem CID: 53409802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1065683
• LogD (pH = 7.4): -0.59103954
• Log P: 2.1226385
• Molar Refractivity: 62.9589 cm^3
• Polarizability: 24.752352 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