diethyl 2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl phosphate

• ChemBase ID: 204929
• Molecular Formular: C16H27N2O4P
• Molecular Mass: 342.370341
• Monoisotopic Mass: 342.17084398
• SMILES: P(=O)(OCCN1C(c2cnccc2)CCCC1)(OCC)OCC
• Canonical SMILES: CCOP(=O)(OCC)OCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C16H27N2O4P/c1-3-20-23(19,21-4-2)22-13-12-18-11-6-5-9-16(18)15-8-7-10-17-14-15/h7-8,10,14,16H,3-6,9,11-13H2,1-2H3
• InChIKey: RPYOYJSKUKGJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl 2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl phosphate
• IUPAC Traditional name: diethyl 2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl phosphate

Database IDs

• PubChem SID: 164260839
• PubChem CID: 5196476

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.52061504
• LogD (pH = 7.4): 1.2457824
• Log P: 2.2629726
• Molar Refractivity: 89.883 cm^3
• Polarizability: 35.864624 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds