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

• ChemBase ID: 49654
• Molecular Formular: C10H21ClN2O2
• Molecular Mass: 236.73894
• Monoisotopic Mass: 236.1291556
• SMILES: C(=O)(C1CCNCC1)NCCCOC.Cl
• Canonical SMILES: COCCCNC(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C10H20N2O2.ClH/c1-14-8-2-5-12-10(13)9-3-6-11-7-4-9;/h9,11H,2-8H2,1H3,(H,12,13);1H
• InChIKey: PAZMNVYRVRSSAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(3-methoxypropyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(3-Methoxypropyl)-4-piperidinecarboxamide hydrochloride; N-(3-methoxypropyl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD12912987
• PubChem SID: 162054417
• PubChem CID: 45791896

CALCULATED PROPERTIES

• Acid pKa: 16.070303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9160228
• LogD (pH = 7.4): -3.3315942
• Log P: -0.6900501
• Molar Refractivity: 55.7031 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.773

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%