1-[(2,6-dimethoxyphenyl)methyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 492319
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(c(cn[nH]1)CC)C1CN(Cc2c(OC)cccc2OC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)Cc1c(OC)cccc1OC
• InChI: InChI=1S/C19H27N3O2/c1-4-14-11-20-21-19(14)15-7-6-10-22(12-15)13-16-17(23-2)8-5-9-18(16)24-3/h5,8-9,11,15H,4,6-7,10,12-13H2,1-3H3,(H,20,21)
• InChIKey: QKQLDOLCBHYAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dimethoxyphenyl)methyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-[(2,6-dimethoxyphenyl)methyl]-3-(4-ethyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-(2,6-dimethoxybenzyl)-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4248085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23813806
• LogD (pH = 7.4): 2.00487
• Log P: 3.0162675
• Molar Refractivity: 97.498 cm^3
• Polarizability: 37.13414 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -3.57
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3