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

• ChemBase ID: 416922
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2CCCCC2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)CC1CCCCC1
• InChI: InChI=1S/C24H30N4O4/c29-23(14-17-4-2-1-3-5-17)27-12-9-19(10-13-27)28-22(8-11-25-28)26-24(30)18-6-7-20-21(15-18)32-16-31-20/h6-8,11,15,17,19H,1-5,9-10,12-14,16H2,(H,26,30)
• InChIKey: XDRWBPDUDSJKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.112344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7612484
• LogD (pH = 7.4): 2.7613177
• Log P: 2.7613194
• Molar Refractivity: 131.0147 cm^3
• Polarizability: 45.93064 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 2.12
• LOG S: -5.71