ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]piperidine-4-carboxylate

• ChemBase ID: 861091
• Molecular Formular: C26H33NO5
• Molecular Mass: 439.54392
• Monoisotopic Mass: 439.23587316
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCc1ccccc1OC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H33NO5/c1-4-32-25(29)26(19-20-9-12-22(30-2)13-10-20)15-17-27(18-16-26)24(28)14-11-21-7-5-6-8-23(21)31-3/h5-10,12-13H,4,11,14-19H2,1-3H3
• InChIKey: JGGLEJBLYQHDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-(4-methoxybenzyl)-1-[3-(2-methoxyphenyl)propanoyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0908294
• LogD (pH = 7.4): 4.0908294
• Log P: 4.0908294
• Molar Refractivity: 123.6052 cm^3
• Polarizability: 48.299297 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.39
• LOG S: -3.91
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6