3-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 679253
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H23N3O3S/c1-2-13-10-17-18-16(13)14-3-6-19(7-4-14)15(20)9-12-5-8-23(21,22)11-12/h5,8,10,12,14H,2-4,6-7,9,11H2,1H3,(H,17,18)
• InChIKey: WWTBVKUDMYSNMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.676816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0016492842
• LogD (pH = 7.4): 0.0017855819
• Log P: 0.001787343
• Molar Refractivity: 90.3518 cm^3
• Polarizability: 34.72104 Å^3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.31
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 4