N-[2-(piperidin-2-yl)ethyl]benzamide hydrochloride

• ChemBase ID: 38242
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: C(=O)(c1ccccc1)NCCC1NCCCC1.Cl
• Canonical SMILES: O=C(c1ccccc1)NCCC1CCCCN1.Cl
• InChI: InChI=1S/C14H20N2O.ClH/c17-14(12-6-2-1-3-7-12)16-11-9-13-8-4-5-10-15-13;/h1-3,6-7,13,15H,4-5,8-11H2,(H,16,17);1H
• InChIKey: WTTFQTTYDNNKKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperidin-2-yl)ethyl]benzamide hydrochloride
• IUPAC Traditional name: N-[2-(piperidin-2-yl)ethyl]benzamide hydrochloride
• Synonyms: N-(2-Piperidin-2-yl-ethyl)-benzamide hydrochloride

Database IDs

• MDL Number: MFCD12028512
• PubChem SID: 161001549
• PubChem CID: 46737114

CALCULATED PROPERTIES

• Acid pKa: 15.008274
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5772122
• LogD (pH = 7.4): -1.0918756
• Log P: 1.6532516
• Molar Refractivity: 69.4351 cm^3
• Polarizability: 26.85277 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false