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

• ChemBase ID: 624315
• Molecular Formular: C21H30N4O2S
• Molecular Mass: 402.5535
• Monoisotopic Mass: 402.20894722
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCSC)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: CSCCCN1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C21H30N4O2S/c1-27-20(17-7-4-3-5-8-17)21(26)23-19-9-12-22-25(19)18-10-14-24(15-11-18)13-6-16-28-2/h3-5,7-9,12,18,20H,6,10-11,13-16H2,1-2H3,(H,23,26)
• InChIKey: HBNROBDMIYBIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7864584
• LogD (pH = 7.4): 0.66629684
• Log P: 2.5254576
• Molar Refractivity: 127.1774 cm^3
• Polarizability: 44.491344 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.07
• LOG S: -4.94
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7