[1-(pyridin-4-yl)piperidin-4-yl]methanamine

• ChemBase ID: 246620
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: N1(c2ccncc2)CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C11H17N3/c12-9-10-3-7-14(8-4-10)11-1-5-13-6-2-11/h1-2,5-6,10H,3-4,7-9,12H2
• InChIKey: JVTMDVFGRFFOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(pyridin-4-yl)piperidin-4-yl]methanamine
• IUPAC Traditional name: [1-(pyridin-4-yl)piperidin-4-yl]methanamine
• Synonyms: [1-(pyridin-4-yl)piperidin-4-yl]methanamine

Database IDs

• MDL Number: MFCD13192443
• PubChem SID: 164302530
• PubChem CID: 10607746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4718878
• LogD (pH = 7.4): -2.917099
• Log P: 0.5353958
• Molar Refractivity: 58.5295 cm^3
• Polarizability: 22.419363 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 0.664

Product Information

• Purity: 95%