N-{1-[1-(3-hydroxypropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase ID: 686906
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCO)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: OCCC(=O)N1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C20H26N4O4/c1-28-19(15-5-3-2-4-6-15)20(27)22-17-7-11-21-24(17)16-8-12-23(13-9-16)18(26)10-14-25/h2-7,11,16,19,25H,8-10,12-14H2,1H3,(H,22,27)
• InChIKey: MTABDSXKOUJFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.70731
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.16381054
• LogD (pH = 7.4): 0.16387735
• Log P: 0.16388027
• Molar Refractivity: 116.0129 cm^3
• Polarizability: 40.010395 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.91
• LOG S: -2.79
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7