ethyl 2-[1-(2,3-dimethoxybenzoyl)piperidin-2-yl]acetate

• ChemBase ID: 850854
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C18H25NO5/c1-4-24-16(20)12-13-8-5-6-11-19(13)18(21)14-9-7-10-15(22-2)17(14)23-3/h7,9-10,13H,4-6,8,11-12H2,1-3H3
• InChIKey: JLXSWCOKCBXHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(2,3-dimethoxybenzoyl)piperidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-(2,3-dimethoxybenzoyl)piperidin-2-yl]acetate
• Synonyms: ethyl [1-(2,3-dimethoxybenzoyl)-2-piperidinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.083727
• LogD (pH = 7.4): 2.083727
• Log P: 2.083727
• Molar Refractivity: 89.9701 cm^3
• Polarizability: 34.84551 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.57
• LOG S: -3.84
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7