1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine; oxalic acid

• ChemBase ID: 239587
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: C(=O)(C(=O)O)O.N1(CCC(NCc2cnccc2)CC1)C
• Canonical SMILES: OC(=O)C(=O)O.CN1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C12H19N3.C2H2O4/c1-15-7-4-12(5-8-15)14-10-11-3-2-6-13-9-11;3-1(4)2(5)6/h2-3,6,9,12,14H,4-5,7-8,10H2,1H3;(H,3,4)(H,5,6)
• InChIKey: CXZDMNYRNNICFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine; oxalic acid
• IUPAC Traditional name: 1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine; oxalic acid
• Synonyms: 1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine; oxalic acid

Database IDs

• MDL Number: MFCD07607342
• PubChem SID: 164295497
• PubChem CID: 17053087

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.7143707
• LogD (pH = 7.4): -2.2036183
• Log P: 0.34072834
• Molar Refractivity: 62.6002 cm^3
• Polarizability: 24.663136 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.071

Product Information

• Purity: 95%