ethyl 3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate

• ChemBase ID: 861752
• Molecular Formular: C24H27NO4
• Molecular Mass: 393.47548
• Monoisotopic Mass: 393.19400835
• SMILES: C1(CN(C(=O)C(=O)c2ccccc2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C(=O)c1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C24H27NO4/c1-3-29-23(28)24(16-20-13-8-7-10-18(20)2)14-9-15-25(17-24)22(27)21(26)19-11-5-4-6-12-19/h4-8,10-13H,3,9,14-17H2,1-2H3
• InChIKey: SKFSJCLGTVQFJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-methylbenzyl)-1-[oxo(phenyl)acetyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5104256
• LogD (pH = 7.4): 4.5104256
• Log P: 4.5104256
• Molar Refractivity: 111.8551 cm^3
• Polarizability: 43.23414 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 4.57
• LOG S: -3.81