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

• ChemBase ID: 339838
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(n(ncc1)C1CCN(CC1)CCC(C)C)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(CCN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H28N4O3/c1-15(2)6-10-24-11-7-17(8-12-24)25-20(5-9-22-25)23-21(26)16-3-4-18-19(13-16)28-14-27-18/h3-5,9,13,15,17H,6-8,10-12,14H2,1-2H3,(H,23,26)
• InChIKey: JVQGIMDDMMIHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 2.86
• LOG S: -4.29

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.112494
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.56951904
• LogD (pH = 7.4): 0.61812955
• Log P: 2.8432393
• Molar Refractivity: 119.3884 cm^3
• Polarizability: 41.349907 Å^3
• Polar Surface Area: 68.62 Å^2