N-(1-{1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 775616
• Molecular Formular: C25H27FN4O3
• Molecular Mass: 450.5052832
• Monoisotopic Mass: 450.20671896
• SMILES: c1(n(ncc1)C1CCN(C(Cc2c(F)cccc2)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)Cc1ccccc1F
• InChI: InChI=1S/C25H27FN4O3/c1-17(14-18-4-2-3-5-21(18)26)29-12-9-20(10-13-29)30-24(8-11-27-30)28-25(31)19-6-7-22-23(15-19)33-16-32-22/h2-8,11,15,17,20H,9-10,12-14,16H2,1H3,(H,28,31)
• InChIKey: FMEXBNWECBLKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(2-{1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(1-{1-[2-(2-fluorophenyl)-1-methylethyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.11236
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83688205
• LogD (pH = 7.4): 2.5637088
• Log P: 3.8047326
• Molar Refractivity: 134.969 cm^3
• Polarizability: 46.854702 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.42
• LOG S: -5.13
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6