N-(1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide

• ChemBase ID: 637057
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCSC)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2S/c1-28-16-12-21(27)24-14-10-18(11-15-24)25-19(9-13-22-25)23-20(26)8-7-17-5-3-2-4-6-17/h2-6,9,13,18H,7-8,10-12,14-16H2,1H3,(H,23,26)
• InChIKey: JPKLGKMNMIMUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3187847
• LogD (pH = 7.4): 2.3188581
• Log P: 2.3188596
• Molar Refractivity: 125.2041 cm^3
• Polarizability: 43.569126 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -6.18
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7