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

• ChemBase ID: 442650
• Molecular Formular: C20H26N4O3S
• Molecular Mass: 402.51044
• Monoisotopic Mass: 402.17256171
• SMILES: c1(n(ncc1)C1CCN(C(=O)CSC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: CSCC(=O)N1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C20H26N4O3S/c1-27-19(15-6-4-3-5-7-15)20(26)22-17-8-11-21-24(17)16-9-12-23(13-10-16)18(25)14-28-2/h3-8,11,16,19H,9-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: FKQOSFWOBIQSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7076845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3576205
• LogD (pH = 7.4): 1.3576874
• Log P: 1.3576902
• Molar Refractivity: 122.0915 cm^3
• Polarizability: 42.433025 Å^3
• Polar Surface Area: 76.46 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: 0.71
• LOG S: -4.6
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5