N-[2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide dihydrochloride

• ChemBase ID: 256643
• Molecular Formular: C13H21Cl2N3O
• Molecular Mass: 306.23134
• Monoisotopic Mass: 305.10616767
• SMILES: C(=O)(NCCc1ncccc1)C1CCNCC1.Cl.Cl
• Canonical SMILES: O=C(C1CCNCC1)NCCc1ccccn1.Cl.Cl
• InChI: InChI=1S/C13H19N3O.2ClH/c17-13(11-4-8-14-9-5-11)16-10-6-12-3-1-2-7-15-12;;/h1-3,7,11,14H,4-6,8-10H2,(H,16,17);2*1H
• InChIKey: RMAHWEQNTDKARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide dihydrochloride
• IUPAC Traditional name: N-[2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide dihydrochloride
• Synonyms: N-(2-pyridin-2-ylethyl)piperidine-4-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD11099420
• PubChem SID: 164312553
• PubChem CID: 42933700

CALCULATED PROPERTIES

• Acid pKa: 15.6268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1477182
• LogD (pH = 7.4): -2.5198777
• Log P: 0.122250944
• Molar Refractivity: 66.4271 cm^3
• Polarizability: 26.165188 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): -0.866

Product Information

• Purity: 95%