2-(piperidin-3-ylmethoxy)pyrimidine

• ChemBase ID: 116118
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: c1(ncccn1)OCC1CNCCC1
• Canonical SMILES: C1CCC(CN1)COc1ncccn1
• InChI: InChI=1S/C10H15N3O/c1-3-9(7-11-4-1)8-14-10-12-5-2-6-13-10/h2,5-6,9,11H,1,3-4,7-8H2
• InChIKey: RMXRCDWPOLCHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-ylmethoxy)pyrimidine
• IUPAC Traditional name: 2-(piperidin-3-ylmethoxy)pyrimidine
• Synonyms: 2-(piperidin-3-ylmethoxy)pyrimidine hydrochloride

Database IDs

• MDL Number: MFCD09607820
• PubChem SID: 162100895
• PubChem CID: 45787095

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5051286
• LogD (pH = 7.4): -1.847469
• Log P: 0.7167659
• Molar Refractivity: 54.0071 cm^3
• Polarizability: 21.070807 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.281

Product Information

• Purity: 95%
• Salt Data: HCl