ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxylate

• ChemBase ID: 429161
• Molecular Formular: C22H26ClN3O3
• Molecular Mass: 415.91314
• Monoisotopic Mass: 415.16626939
• SMILES: C1(CN(C(=O)CCc2nccnc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1cnccn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClN3O3/c1-2-29-21(28)22(14-17-5-3-6-18(23)13-17)9-4-12-26(16-22)20(27)8-7-19-15-24-10-11-25-19/h3,5-6,10-11,13,15H,2,4,7-9,12,14,16H2,1H3
• InChIKey: RRDNEGPIDASCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-chlorobenzyl)-1-[3-(2-pyrazinyl)propanoyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6046906
• LogD (pH = 7.4): 2.604695
• Log P: 2.604695
• Molar Refractivity: 110.592 cm^3
• Polarizability: 43.356182 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -4.23
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 6