methyl 1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylate

• ChemBase ID: 285268
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: n1c(N2CCC(C(=O)OC)CC2)nccc1OC
• Canonical SMILES: COC(=O)C1CCN(CC1)c1nccc(n1)OC
• InChI: InChI=1S/C12H17N3O3/c1-17-10-3-6-13-12(14-10)15-7-4-9(5-8-15)11(16)18-2/h3,6,9H,4-5,7-8H2,1-2H3
• InChIKey: IOEUQRWCCZGXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylate
• Synonyms: methyl 1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD15482209
• PubChem SID: 180670799
• PubChem CID: 26436414

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4422659
• LogD (pH = 7.4): 1.4916856
• Log P: 1.4923563
• Molar Refractivity: 67.0246 cm^3
• Polarizability: 25.183035 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.072

Product Information

• Purity: 95%