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

• ChemBase ID: 484704
• Molecular Formular: C19H22N4O5
• Molecular Mass: 386.40178
• Monoisotopic Mass: 386.15901982
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(O)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)C(O)C
• InChI: InChI=1S/C19H22N4O5/c1-12(24)19(26)22-8-5-14(6-9-22)23-17(4-7-20-23)21-18(25)13-2-3-15-16(10-13)28-11-27-15/h2-4,7,10,12,14,24H,5-6,8-9,11H2,1H3,(H,21,25)
• InChIKey: NFZJIAJKWSSKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955879
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.21066147
• LogD (pH = 7.4): 0.21072976
• Log P: 0.21073182
• Molar Refractivity: 111.4335 cm^3
• Polarizability: 38.139973 Å^3
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.21
• LOG S: -3.51
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 4