3-[(1-benzoylpiperidin-4-yl)amino]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 562479
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: S1(=O)(=O)CC(C=C1)NC1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H20N2O3S/c19-16(13-4-2-1-3-5-13)18-9-6-14(7-10-18)17-15-8-11-22(20,21)12-15/h1-5,8,11,14-15,17H,6-7,9-10,12H2
• InChIKey: BXTBABABQCUWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-benzoylpiperidin-4-yl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-[(1-benzoylpiperidin-4-yl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 1-benzoyl-N-(1,1-dioxido-2,3-dihydro-3-thienyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.380563
• LogD (pH = 7.4): -0.6504935
• Log P: 0.011244811
• Molar Refractivity: 85.5473 cm^3
• Polarizability: 33.747215 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.11
• LOG S: -1.9
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3