ethyl 1-{2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl}piperidine-4-carboxylate

• ChemBase ID: 360763
• Molecular Formular: C22H31N3O4
• Molecular Mass: 401.49924
• Monoisotopic Mass: 401.23145649
• SMILES: C(C(=O)N1CCC(C(=O)OCC)CC1)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CC1N(CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O4/c1-2-29-22(28)18-9-13-25(14-10-18)20(26)16-19-21(27)23-11-15-24(19)12-8-17-6-4-3-5-7-17/h3-7,18-19H,2,8-16H2,1H3,(H,23,27)
• InChIKey: GXBRHBHWENACAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl}piperidine-4-carboxylate
• Synonyms: ethyl 1-{[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.153674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29164943
• LogD (pH = 7.4): 0.9629214
• Log P: 1.0696701
• Molar Refractivity: 110.2347 cm^3
• Polarizability: 42.982624 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -2.53
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6