2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase ID: 316332
• Molecular Formular: C16H17F3N4O3S
• Molecular Mass: 402.3913896
• Monoisotopic Mass: 402.09734608
• SMILES: N1(C(=O)SCC1=O)CC(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(CN1C(=O)CSC1=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O3S/c17-16(18,19)10-3-4-12(20-6-10)22-5-1-2-11(7-22)21-13(24)8-23-14(25)9-27-15(23)26/h3-4,6,11H,1-2,5,7-9H2,(H,21,24)
• InChIKey: MXWQPNSSNNYPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC Traditional name: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• Synonyms: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2825563
• LogD (pH = 7.4): 1.4675851
• Log P: 1.4705914
• Molar Refractivity: 93.0989 cm^3
• Polarizability: 34.47725 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -5.09
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4