ethyl 3-[(2-methylphenyl)methyl]-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxylate

• ChemBase ID: 439516
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(Cc2n[nH]cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cc[nH]n1)Cc1ccccc1C
• InChI: InChI=1S/C20H27N3O2/c1-3-25-19(24)20(13-17-8-5-4-7-16(17)2)10-6-12-23(15-20)14-18-9-11-21-22-18/h4-5,7-9,11H,3,6,10,12-15H2,1-2H3,(H,21,22)
• InChIKey: MNZXVACXFGPFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2-methylphenyl)methyl]-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2-methylphenyl)methyl]-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-methylbenzyl)-1-(1H-pyrazol-3-ylmethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.190962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5414332
• LogD (pH = 7.4): 3.2334297
• Log P: 3.679827
• Molar Refractivity: 99.7497 cm^3
• Polarizability: 38.47052 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -2.89
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5