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

• ChemBase ID: 550259
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(C/C(=C/C)/C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C/C(=C/C)/C
• InChI: InChI=1S/C22H30N4O2/c1-4-17(2)16-25-14-11-19(12-15-25)26-20(10-13-23-26)24-22(27)21(28-3)18-8-6-5-7-9-18/h4-10,13,19,21H,11-12,14-16H2,1-3H3,(H,24,27)/b17-4+
• InChIKey: BAEQDQZBLCHYLY-HAVNEIBRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2377238
• LogD (pH = 7.4): 1.420656
• 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: -4.74
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6