1,3-diethyl 2-{4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-yl}propanedioate

• ChemBase ID: 212900
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: C(C(=O)OCC)(C(=O)OCC)CC#CCN1C(c2cnccc2)CCCC1
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)CC#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H28N2O4/c1-3-26-20(24)18(21(25)27-4-2)11-5-7-14-23-15-8-6-12-19(23)17-10-9-13-22-16-17/h9-10,13,16,18-19H,3-4,6,8,11-12,14-15H2,1-2H3
• InChIKey: BJQPESVQPROFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-yl}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-yl}propanedioate

Database IDs

• PubChem SID: 164268810
• PubChem CID: 4966156

CALCULATED PROPERTIES

• Acid pKa: 14.965394
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1462061
• LogD (pH = 7.4): 2.8825552
• Log P: 2.9805949
• Molar Refractivity: 103.5315 cm^3
• Polarizability: 40.12896 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds