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

• ChemBase ID: 509590
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(CC=C(C)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)CC=C(C)C
• InChI: InChI=1S/C22H30N4O2/c1-17(2)10-14-25-15-11-19(12-16-25)26-20(9-13-23-26)24-22(27)21(28-3)18-7-5-4-6-8-18/h4-10,13,19,21H,11-12,14-16H2,1-3H3,(H,24,27)
• InChIKey: RXIAYXIGIOTSKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1627279
• LogD (pH = 7.4): 1.5357488
• Log P: 2.8784673
• Molar Refractivity: 124.4583 cm^3
• Polarizability: 43.032253 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -4.87
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6