N-(1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide

• ChemBase ID: 425914
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: c1(n(ncc1)C1CCN(C(=O)CSC)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O2S/c1-27-15-20(26)23-13-10-17(11-14-23)24-18(9-12-21-24)22-19(25)8-7-16-5-3-2-4-6-16/h2-6,9,12,17H,7-8,10-11,13-15H2,1H3,(H,22,25)
• InChIKey: HAIBXVZJNOLNJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide
• IUPAC Traditional name: N-(2-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}pyrazol-3-yl)-3-phenylpropanamide
• Synonyms: N-(1-{1-[(methylthio)acetyl]-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): 1.8742162
• LogD (pH = 7.4): 1.8742896
• Log P: 1.8742908
• Molar Refractivity: 120.6031 cm^3
• Polarizability: 41.732006 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -5.69
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6