N-(3-methoxyphenyl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 256654
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: C(=O)(Nc1cc(OC)ccc1)C1CCNCC1.Cl
• Canonical SMILES: COc1cccc(c1)NC(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c1-17-12-4-2-3-11(9-12)15-13(16)10-5-7-14-8-6-10;/h2-4,9-10,14H,5-8H2,1H3,(H,15,16);1H
• InChIKey: QUOYENIUERITIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(3-methoxyphenyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(3-methoxyphenyl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD11099421
• PubChem SID: 164312564
• PubChem CID: 42943665

CALCULATED PROPERTIES

• Acid pKa: 13.628513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0691078
• LogD (pH = 7.4): -1.4846644
• Log P: 1.1568629
• Molar Refractivity: 67.8158 cm^3
• Polarizability: 25.887663 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.848

Product Information

• Purity: 95%