3-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 346618
• Molecular Formular: C15H18F3N3O2S
• Molecular Mass: 361.3825296
• Monoisotopic Mass: 361.10718249
• SMILES: S1(=O)(=O)CC(C=C1)NC1CCN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: O=S1(=O)C=CC(C1)NC1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O2S/c16-15(17,18)11-1-2-14(19-9-11)21-6-3-12(4-7-21)20-13-5-8-24(22,23)10-13/h1-2,5,8-9,12-13,20H,3-4,6-7,10H2
• InChIKey: ABSSGINNHKHJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4658453
• LogD (pH = 7.4): 0.44955543
• Log P: 1.0759299
• Molar Refractivity: 85.2344 cm^3
• Polarizability: 32.325684 Å^3
• Polar Surface Area: 62.3 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: 1.55
• LOG S: -2.15
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4