ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxylate

• ChemBase ID: 339018
• Molecular Formular: C21H28ClN3O2
• Molecular Mass: 389.91892
• Monoisotopic Mass: 389.18700483
• SMILES: C1(C(=O)OCC)(CN(Cc2n(ccn2)CC)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nccn1CC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H28ClN3O2/c1-3-25-12-10-23-19(25)15-24-11-6-9-21(16-24,20(26)27-4-2)14-17-7-5-8-18(22)13-17/h5,7-8,10,12-13H,3-4,6,9,11,14-16H2,1-2H3
• InChIKey: COQBRWUTTGMTHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-chlorobenzyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0593169
• LogD (pH = 7.4): 3.5856092
• Log P: 3.9199748
• Molar Refractivity: 108.2752 cm^3
• Polarizability: 42.17846 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: 4.52
• LOG S: -3.59
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5