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

• ChemBase ID: 537703
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)OC)OCC)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)c1[nH]ncc1CC(C)C
• InChI: InChI=1S/C22H33N3O2/c1-5-27-21-12-17(8-9-20(21)26-4)14-25-10-6-7-18(15-25)22-19(11-16(2)3)13-23-24-22/h8-9,12-13,16,18H,5-7,10-11,14-15H2,1-4H3,(H,23,24)
• InChIKey: AIKRFEJUIMLUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1123724
• LogD (pH = 7.4): 2.830868
• Log P: 4.1046634
• Molar Refractivity: 111.3962 cm^3
• Polarizability: 42.664024 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.45
• LOG S: -4.41
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4