N-{1-[1-(2,3-dihydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase ID: 605447
• Molecular Formular: C16H28N4O3
• Molecular Mass: 324.41852
• Monoisotopic Mass: 324.21614078
• SMILES: c1(n(ncc1)C1CCN(CC(O)CO)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: OCC(CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)O
• InChI: InChI=1S/C16H28N4O3/c1-16(2,3)15(23)18-14-4-7-17-20(14)12-5-8-19(9-6-12)10-13(22)11-21/h4,7,12-13,21-22H,5-6,8-11H2,1-3H3,(H,18,23)
• InChIKey: BJPUXUJHMYAHFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.284911
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6226578
• LogD (pH = 7.4): -0.8676721
• Log P: 0.23401286
• Molar Refractivity: 100.486 cm^3
• Polarizability: 34.26189 Å^3
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.05
• LOG S: -2.57
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 6