N-{[6-(piperidin-4-yl)pyridin-3-yl]methyl}acetamide dihydrochloride

• ChemBase ID: 63018
• Molecular Formular: C13H21Cl2N3O
• Molecular Mass: 306.23134
• Monoisotopic Mass: 305.10616767
• SMILES: n1c(ccc(c1)CNC(=O)C)C1CCNCC1.Cl.Cl
• Canonical SMILES: CC(=O)NCc1ccc(nc1)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H19N3O.2ClH/c1-10(17)15-8-11-2-3-13(16-9-11)12-4-6-14-7-5-12;;/h2-3,9,12,14H,4-8H2,1H3,(H,15,17);2*1H
• InChIKey: ZXHDKOIQQBMQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(piperidin-4-yl)pyridin-3-yl]methyl}acetamide dihydrochloride
• IUPAC Traditional name: N-{[6-(piperidin-4-yl)pyridin-3-yl]methyl}acetamide dihydrochloride
• Synonyms: N-(1',2',3',4',5',6'-Hexahydro-[2,4']bipyridinyl-5-ylmethyl)-acetamide dihydrochloride

Database IDs

• MDL Number: MFCD21606252
• PubChem SID: 162028757
• PubChem CID: 71298977

CALCULATED PROPERTIES

• LogD (pH = 5.5): -3.28452
• LogD (pH = 7.4): -2.5545607
• Log P: -0.06486352
• Molar Refractivity: 66.8414 cm^3
• Polarizability: 26.084473 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.572853
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false