N-[2-(piperidin-4-yl)ethyl]benzamide dihydrochloride

• ChemBase ID: 38212
• Molecular Formular: C14H22Cl2N2O
• Molecular Mass: 305.24328
• Monoisotopic Mass: 304.11091869
• SMILES: C(=O)(c1ccccc1)NCCC1CCNCC1.Cl.Cl
• Canonical SMILES: O=C(c1ccccc1)NCCC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C14H20N2O.2ClH/c17-14(13-4-2-1-3-5-13)16-11-8-12-6-9-15-10-7-12;;/h1-5,12,15H,6-11H2,(H,16,17);2*1H
• InChIKey: JKQKBKCVCFOTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperidin-4-yl)ethyl]benzamide dihydrochloride
• IUPAC Traditional name: N-[2-(piperidin-4-yl)ethyl]benzamide dihydrochloride
• Synonyms: N-(2-Piperidin-4-yl-ethyl)-benzamide dihydrochloride

Database IDs

• MDL Number: MFCD12028486
• PubChem SID: 161001519
• PubChem CID: 46737085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7130513
• LogD (pH = 7.4): -1.2566928
• Log P: 1.5185361
• Molar Refractivity: 69.6855 cm^3
• Polarizability: 26.85277 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.008938

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false