2-(2H-1,3-benzodioxol-5-yloxy)-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 376102
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)COc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)C(=O)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H25N3O4/c1-13(2)16-10-17(22-21-16)14-5-7-23(8-6-14)20(24)11-25-15-3-4-18-19(9-15)27-12-26-18/h3-4,9-10,13-14H,5-8,11-12H2,1-2H3,(H,21,22)
• InChIKey: GSSJQNYXHQJMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(1,3-benzodioxol-5-yloxy)acetyl]-4-(3-isopropyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.729968
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3487203
• LogD (pH = 7.4): 2.3495038
• Log P: 2.3495138
• Molar Refractivity: 100.2087 cm^3
• Polarizability: 38.712234 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -4.4
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 5