ethyl 2-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]acetate

• ChemBase ID: 392502
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C20H25NO5/c1-4-25-18(22)11-14-7-5-6-10-21(14)20(23)19-13(2)16-9-8-15(24-3)12-17(16)26-19/h8-9,12,14H,4-7,10-11H2,1-3H3
• InChIKey: PPTNQIXREMWKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]acetate
• Synonyms: ethyl {1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.833944
• LogD (pH = 7.4): 2.833944
• Log P: 2.833944
• Molar Refractivity: 97.2667 cm^3
• Polarizability: 38.443985 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.21
• LOG S: -3.71
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 6