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

• ChemBase ID: 842928
• Molecular Formular: C21H28ClN3O2
• Molecular Mass: 389.91892
• Monoisotopic Mass: 389.18700483
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1)CC)Cc1ccccc1Cl
• InChI: InChI=1S/C21H28ClN3O2/c1-3-25-16-17(14-23-25)15-24-11-9-21(10-12-24,20(26)27-4-2)13-18-7-5-6-8-19(18)22/h5-8,14,16H,3-4,9-13,15H2,1-2H3
• InChIKey: BYODDZQEQQKZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 4.0
• LOG S: -3.46
• Polar Surface Area: 47.36 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9509146
• LogD (pH = 7.4): 3.6164992
• Log P: 4.013555
• Molar Refractivity: 120.1541 cm^3
• Polarizability: 42.173473 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8