2-(2H-1,3-benzodioxol-5-yl)-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 334720
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)Cc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23N3O3/c27-22(12-16-8-9-20-21(11-16)29-15-28-20)26-10-4-7-18(14-26)23-19(13-24-25-23)17-5-2-1-3-6-17/h1-3,5-6,8-9,11,13,18H,4,7,10,12,14-15H2,(H,24,25)
• InChIKey: DGUGQVVWBSEFJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-(1,3-benzodioxol-5-ylacetyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9807737
• LogD (pH = 7.4): 2.9808388
• Log P: 2.9808397
• Molar Refractivity: 110.213 cm^3
• Polarizability: 43.511375 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.29
• LOG S: -5.18
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4