4-(piperidin-3-ylmethoxy)-N-(propan-2-yl)benzamide hydrochloride

• ChemBase ID: 55812
• Molecular Formular: C16H25ClN2O2
• Molecular Mass: 312.8349
• Monoisotopic Mass: 312.16045573
• SMILES: C1CNCC(C1)COc1ccc(cc1)C(=O)NC(C)C.Cl
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)OCC1CCCNC1)C.Cl
• InChI: InChI=1S/C16H24N2O2.ClH/c1-12(2)18-16(19)14-5-7-15(8-6-14)20-11-13-4-3-9-17-10-13;/h5-8,12-13,17H,3-4,9-11H2,1-2H3,(H,18,19);1H
• InChIKey: JVPTYLAINHXDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-3-ylmethoxy)-N-(propan-2-yl)benzamide hydrochloride
• IUPAC Traditional name: N-isopropyl-4-(piperidin-3-ylmethoxy)benzamide hydrochloride
• Synonyms: N-Isopropyl-4-(piperidin-3-ylmethoxy)benzamide hydrochloride

Database IDs

• MDL Number: MFCD19103452
• PubChem SID: 162060575
• PubChem CID: 56773781

CALCULATED PROPERTIES

• Acid pKa: 15.170847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.412698
• LogD (pH = 7.4): -0.7551102
• Log P: 1.8091896
• Molar Refractivity: 80.5393 cm^3
• Polarizability: 31.20528 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false