ethyl 2-{1-[2-(pyridin-3-yl)acetyl]piperidin-2-yl}acetate

• ChemBase ID: 556087
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(C(=O)Cc2cnccc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)Cc1cccnc1
• InChI: InChI=1S/C16H22N2O3/c1-2-21-16(20)11-14-7-3-4-9-18(14)15(19)10-13-6-5-8-17-12-13/h5-6,8,12,14H,2-4,7,9-11H2,1H3
• InChIKey: DUZAROOMVSIXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[2-(pyridin-3-yl)acetyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{1-[2-(pyridin-3-yl)acetyl]piperidin-2-yl}acetate
• Synonyms: ethyl [1-(3-pyridinylacetyl)-2-piperidinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0805286
• LogD (pH = 7.4): 1.1604156
• Log P: 1.1615624
• Molar Refractivity: 78.9382 cm^3
• Polarizability: 30.940165 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -1.16
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6