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

• ChemBase ID: 832350
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H25N5O3/c1-27-18(14-5-3-2-4-6-14)19(26)22-17-7-10-21-24(17)15-8-11-23(12-9-15)13-16(20)25/h2-7,10,15,18H,8-9,11-13H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: OTGAXALIZHPTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707293
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4782994
• LogD (pH = 7.4): -0.010330714
• Log P: 0.18826194
• Molar Refractivity: 113.2469 cm^3
• Polarizability: 38.979877 Å^3
• Polar Surface Area: 102.48 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: 0.82
• LOG S: -2.61
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 7