ethyl 3-(2-methoxyethyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxylate

• ChemBase ID: 633008
• Molecular Formular: C19H33N3O3
• Molecular Mass: 351.48362
• Monoisotopic Mass: 351.25219193
• SMILES: C1(C(=O)OCC)(CN(Cc2n[nH]c(c2)CC(C)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1n[nH]c(c1)CC(C)C)C(=O)OCC
• InChI: InChI=1S/C19H33N3O3/c1-5-25-18(23)19(8-10-24-4)7-6-9-22(14-19)13-17-12-16(20-21-17)11-15(2)3/h12,15H,5-11,13-14H2,1-4H3,(H,20,21)
• InChIKey: TVULBVSAPXZLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-methoxyethyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-(2-methoxyethyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxylate
• Synonyms: ethyl 1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.7183859
• LogD (pH = 7.4): 2.3484855
• Log P: 2.692721
• Molar Refractivity: 100.1167 cm^3
• Polarizability: 38.77815 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.354646
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.46
• LOG S: -3.02
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1