4-[2-(piperidin-3-yl)ethyl]-N-(pyridin-2-yl)pyridin-2-amine hydrochloride

• ChemBase ID: 62986
• Molecular Formular: C17H23ClN4
• Molecular Mass: 318.84432
• Monoisotopic Mass: 318.16112444
• SMILES: N(c1nccc(c1)CCC1CNCCC1)c1ncccc1.Cl
• Canonical SMILES: C1CCC(CN1)CCc1ccnc(c1)Nc1ccccn1.Cl
• InChI: InChI=1S/C17H22N4.ClH/c1-2-10-19-16(5-1)21-17-12-14(8-11-20-17)6-7-15-4-3-9-18-13-15;/h1-2,5,8,10-12,15,18H,3-4,6-7,9,13H2,(H,19,20,21);1H
• InChIKey: MGQKGVUXBQJNSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(piperidin-3-yl)ethyl]-N-(pyridin-2-yl)pyridin-2-amine hydrochloride
• IUPAC Traditional name: 4-[2-(piperidin-3-yl)ethyl]-N-(pyridin-2-yl)pyridin-2-amine hydrochloride
• Synonyms: [4-(2-Piperidin-3-yl-ethyl)-pyridin-2-yl]-pyridin-2-yl-amine hydrochloride

Database IDs

• MDL Number: MFCD21606228
• PubChem SID: 162028725
• PubChem CID: 71298947

CALCULATED PROPERTIES

• Acid pKa: 13.686408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48489738
• LogD (pH = 7.4): 0.3680723
• Log P: 3.2388978
• Molar Refractivity: 85.4034 cm^3
• Polarizability: 32.887577 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false