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

• ChemBase ID: 633622
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: c1(n(ncc1)C1CCN(C(=O)C=C(C)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(=CC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H24N4O4/c1-14(2)11-20(26)24-9-6-16(7-10-24)25-19(5-8-22-25)23-21(27)15-3-4-17-18(12-15)29-13-28-17/h3-5,8,11-12,16H,6-7,9-10,13H2,1-2H3,(H,23,27)
• InChIKey: LGLINIFHOMIURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8454335
• LogD (pH = 7.4): 1.8455032
• Log P: 1.8455049
• Molar Refractivity: 119.8406 cm^3
• Polarizability: 40.898758 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.74
• LOG S: -5.43
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4