N-(2-methoxyphenyl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 256712
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: C(=O)(Nc1c(OC)cccc1)C1CCNCC1.Cl
• Canonical SMILES: COc1ccccc1NC(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c1-17-12-5-3-2-4-11(12)15-13(16)10-6-8-14-9-7-10;/h2-5,10,14H,6-9H2,1H3,(H,15,16);1H
• InChIKey: LVMRKAJOKWOYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-methoxyphenyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(2-methoxyphenyl)piperidine-4-carboxamide hydrochloride

Database IDs

• CAS Number: 937688-17-0
• MDL Number: MFCD11099451
• PubChem SID: 164312622
• PubChem CID: 42943659

CALCULATED PROPERTIES

• Acid pKa: 12.382616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0691044
• LogD (pH = 7.4): -1.4845994
• Log P: 1.1568629
• Molar Refractivity: 67.8158 cm^3
• Polarizability: 25.888943 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.258

Product Information

• Purity: 95%