ethyl 4-[(2-chlorophenyl)methyl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylate

• ChemBase ID: 866074
• Molecular Formular: C21H28ClN3O2
• Molecular Mass: 389.91892
• Monoisotopic Mass: 389.18700483
• SMILES: c1(n(ccn1)CC)CN1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nccn1CC)Cc1ccccc1Cl
• InChI: InChI=1S/C21H28ClN3O2/c1-3-25-14-11-23-19(25)16-24-12-9-21(10-13-24,20(26)27-4-2)15-17-7-5-6-8-18(17)22/h5-8,11,14H,3-4,9-10,12-13,15-16H2,1-2H3
• InChIKey: PRCXFYOHUYVIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2-chlorophenyl)methyl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(2-chlorophenyl)methyl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-(2-chlorobenzyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5804138
• LogD (pH = 7.4): 3.6749043
• Log P: 3.7640674
• Molar Refractivity: 108.4292 cm^3
• Polarizability: 42.180912 Å^3
• Polar Surface Area: 47.36 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: 3.73
• LOG S: -3.38
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5