N-(1-benzylpiperidin-4-yl)pyrimidin-2-amine

• ChemBase ID: 256827
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: c1(ncccn1)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CN1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C16H20N4/c1-2-5-14(6-3-1)13-20-11-7-15(8-12-20)19-16-17-9-4-10-18-16/h1-6,9-10,15H,7-8,11-13H2,(H,17,18,19)
• InChIKey: OATGOOHGVPUVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)pyrimidin-2-amine
• Synonyms: N-(1-benzylpiperidin-4-yl)pyrimidin-2-amine

Database IDs

• MDL Number: MFCD01689888
• PubChem SID: 164312737
• PubChem CID: 3059129

CALCULATED PROPERTIES

• Acid pKa: 15.169223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9539822
• LogD (pH = 7.4): 0.792724
• Log P: 1.9525789
• Molar Refractivity: 82.9258 cm^3
• Polarizability: 31.131535 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%