3-methoxy-N-(piperidin-4-yl)benzamide hydrochloride

• ChemBase ID: 257948
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: C(=O)(NC1CCNCC1)c1cc(OC)ccc1.Cl
• Canonical SMILES: COc1cccc(c1)C(=O)NC1CCNCC1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c1-17-12-4-2-3-10(9-12)13(16)15-11-5-7-14-8-6-11;/h2-4,9,11,14H,5-8H2,1H3,(H,15,16);1H
• InChIKey: YJDDGEMEYAOSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-(piperidin-4-yl)benzamide hydrochloride
• IUPAC Traditional name: 3-methoxy-N-(piperidin-4-yl)benzamide hydrochloride
• Synonyms: 3-methoxy-N-piperidin-4-ylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD11505577
• PubChem SID: 164313858
• PubChem CID: 42941944

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.6865542
• LogD (pH = 7.4): -2.0022354
• Log P: 0.5336491
• Molar Refractivity: 66.6527 cm^3
• Polarizability: 25.681948 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.703309
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 0.674

Product Information

• Purity: 95%