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

• ChemBase ID: 393540
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: c1(c(C2CN(Cc3c(OCC)cccc3)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)c1[nH]ncc1CC(C)C
• InChI: InChI=1S/C21H31N3O/c1-4-25-20-10-6-5-8-17(20)14-24-11-7-9-18(15-24)21-19(12-16(2)3)13-22-23-21/h5-6,8,10,13,16,18H,4,7,9,11-12,14-15H2,1-3H3,(H,22,23)
• InChIKey: VCJAUMOYJLFSEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.190259
• LogD (pH = 7.4): 2.873923
• Log P: 4.2623343
• Molar Refractivity: 104.933 cm^3
• Polarizability: 40.15903 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.72
• LOG S: -4.26
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4