1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 598961
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H25N3O2/c1-4-15-11-22-23-19(15)16-6-5-9-24(12-16)21(25)20-14(3)17-8-7-13(2)10-18(17)26-20/h7-8,10-11,16H,4-6,9,12H2,1-3H3,(H,22,23)
• InChIKey: MMSBQFNCFVLLSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(4-ethyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7940364
• LogD (pH = 7.4): 3.794171
• Log P: 3.794173
• Molar Refractivity: 103.7017 cm^3
• Polarizability: 39.558975 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.4
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3