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

• ChemBase ID: 50041
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: C(=O)(Nc1ccc(cc1)OC)C1CNCCC1.Cl
• Canonical SMILES: COc1ccc(cc1)NC(=O)C1CCCNC1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c1-17-12-6-4-11(5-7-12)15-13(16)10-3-2-8-14-9-10;/h4-7,10,14H,2-3,8-9H2,1H3,(H,15,16);1H
• InChIKey: MCUADTYGFHKLLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562848
• PubChem SID: 162054804
• PubChem CID: 56832269

CALCULATED PROPERTIES

• Acid pKa: 14.534085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.873204
• LogD (pH = 7.4): -0.8546318
• Log P: 1.3127702
• Molar Refractivity: 67.6618 cm^3
• Polarizability: 25.886892 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false