3-[6-(piperidin-4-yl)pyridin-2-yl]propanamide dihydrochloride

• ChemBase ID: 62780
• Molecular Formular: C13H21Cl2N3O
• Molecular Mass: 306.23134
• Monoisotopic Mass: 305.10616767
• SMILES: n1c(C2CCNCC2)cccc1CCC(=O)N.Cl.Cl
• Canonical SMILES: NC(=O)CCc1cccc(n1)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H19N3O.2ClH/c14-13(17)5-4-11-2-1-3-12(16-11)10-6-8-15-9-7-10;;/h1-3,10,15H,4-9H2,(H2,14,17);2*1H
• InChIKey: ADNAANCYNHDKRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(piperidin-4-yl)pyridin-2-yl]propanamide dihydrochloride
• IUPAC Traditional name: 3-[6-(piperidin-4-yl)pyridin-2-yl]propanamide dihydrochloride
• Synonyms: 3-(1',2',3',4',5',6'-Hexahydro-[2,4']bipyridinyl-6-yl)-propionamide dihydrochloride

Database IDs

• MDL Number: MFCD21606067
• PubChem SID: 162028519
• PubChem CID: 71298803

CALCULATED PROPERTIES

• Acid pKa: 16.213486
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0787926
• LogD (pH = 7.4): -2.3490264
• Log P: 0.13981175
• Molar Refractivity: 66.2312 cm^3
• Polarizability: 26.08697 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false