ethyl 2-[1-(1-benzofuran-3-carbonyl)piperidin-2-yl]acetate

• ChemBase ID: 550457
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)coc2c1cccc2
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1coc2c1cccc2
• InChI: InChI=1S/C18H21NO4/c1-2-22-17(20)11-13-7-5-6-10-19(13)18(21)15-12-23-16-9-4-3-8-14(15)16/h3-4,8-9,12-13H,2,5-7,10-11H2,1H3
• InChIKey: LYDIAIDWNHMOFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(1-benzofuran-3-carbonyl)piperidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-(1-benzofuran-3-carbonyl)piperidin-2-yl]acetate
• Synonyms: ethyl [1-(1-benzofuran-3-ylcarbonyl)-2-piperidinyl]acetate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -3.45
• Polar Surface Area: 59.75 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.558193
• LogD (pH = 7.4): 2.558193
• Log P: 2.558193
• Molar Refractivity: 85.8848 cm^3
• Polarizability: 34.15448 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 5