methyl 3-[(2S)-2-(pyridin-3-yl)piperidin-1-yl]propanoate

• ChemBase ID: 119173
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1([C@H](c2cnccc2)CCCC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CCCC[C@H]1c1cccnc1
• InChI: InChI=1S/C14H20N2O2/c1-18-14(17)7-10-16-9-3-2-6-13(16)12-5-4-8-15-11-12/h4-5,8,11,13H,2-3,6-7,9-10H2,1H3/t13-/m0/s1
• InChIKey: LILGHMLCASYUAH-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2S)-2-(pyridin-3-yl)piperidin-1-yl]propanoate
• IUPAC Traditional name: methyl 3-[(2S)-2-(pyridin-3-yl)piperidin-1-yl]propanoate
• Synonyms: (S)-methyl 3-(2-(pyridin-3-yl)piperidin-1-yl)propanoate

Database IDs

• PubChem SID: 162107349
• PubChem CID: 927747

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3464975
• LogD (pH = 7.4): 0.41563877
• Log P: 1.4679935
• Molar Refractivity: 69.8091 cm^3
• Polarizability: 27.560362 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true