2-ethoxy-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 692339
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)COCC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)OC
• InChI: InChI=1S/C19H25N3O3/c1-3-25-13-18(23)22-9-7-14(8-10-22)19-17(12-20-21-19)15-5-4-6-16(11-15)24-2/h4-6,11-12,14H,3,7-10,13H2,1-2H3,(H,20,21)
• InChIKey: JWCOKKOAYQRZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-ethoxy-1-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(ethoxyacetyl)-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.506659
• LogD (pH = 7.4): 1.506724
• Log P: 1.506725
• Molar Refractivity: 97.4882 cm^3
• Polarizability: 38.34523 Å^3
• Polar Surface Area: 67.45 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: 2.47
• LOG S: -3.81
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6