1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}piperidin-2-one

• ChemBase ID: 363167
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CC(n2nccc2)C1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C21H28N4O4/c1-28-18-7-3-6-16(19(18)29-2)12-24-10-4-8-21(27,20(24)26)15-23-13-17(14-23)25-11-5-9-22-25/h3,5-7,9,11,17,27H,4,8,10,12-15H2,1-2H3
• InChIKey: LQDDVFIETZEOPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}piperidin-2-one
• IUPAC Traditional name: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[3-(pyrazol-1-yl)azetidin-1-yl]methyl}piperidin-2-one
• Synonyms: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4409685
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9809947
• LogD (pH = 7.4): 0.5751507
• Log P: 0.83912563
• Molar Refractivity: 119.4642 cm^3
• Polarizability: 42.023952 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.72
• LOG S: -2.73
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 7