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

• ChemBase ID: 348014
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c1(c(cn[nH]1)CC)C1CN(Cc2c(OCC)cccc2)CCC1
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)c1[nH]ncc1CC
• InChI: InChI=1S/C19H27N3O/c1-3-15-12-20-21-19(15)17-9-7-11-22(14-17)13-16-8-5-6-10-18(16)23-4-2/h5-6,8,10,12,17H,3-4,7,9,11,13-14H2,1-2H3,(H,20,21)
• InChIKey: LWASBAYXMLHKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethoxyphenyl)methyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-[(2-ethoxyphenyl)methyl]-3-(4-ethyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-(2-ethoxybenzyl)-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.424809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45657936
• LogD (pH = 7.4): 2.1391592
• Log P: 3.5307467
• Molar Refractivity: 95.7834 cm^3
• Polarizability: 36.469566 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -3.94