1-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase ID: 260118
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: N1(Cc2ccncc2)CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C11H17N3/c12-11-3-7-14(8-4-11)9-10-1-5-13-6-2-10/h1-2,5-6,11H,3-4,7-9,12H2
• InChIKey: XFBCPLXWYFVCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-ylmethyl)piperidin-4-amine; 1-[(pyridin-4-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-(pyridin-4-ylmethyl)piperidin-4-amine
• Synonyms: 1-(pyridin-4-ylmethyl)piperidin-4-amine; 1-PYRIDIN-4-YLMETHYL-PIPERIDIN-4-YLAMINE

Database IDs

• CAS Number: 160357-89-1
• MDL Number: MFCD06739068
• PubChem SID: 164316028
• PubChem CID: 16791625

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.0975075
• LogD (pH = 7.4): -3.1480625
• Log P: -0.09185205
• Molar Refractivity: 57.8256 cm^3
• Polarizability: 22.81689 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.315

Product Information

• Purity: 95%; 98%