5-acetyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}thiophene-2-carboxamide

• ChemBase ID: 514248
• Molecular Formular: C18H18F3N3O2S
• Molecular Mass: 397.4146296
• Monoisotopic Mass: 397.10718249
• SMILES: s1c(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)ccc1C(=O)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2S/c1-11(25)14-5-6-15(27-14)17(26)23-13-3-2-8-24(10-13)16-7-4-12(9-22-16)18(19,20)21/h4-7,9,13H,2-3,8,10H2,1H3,(H,23,26)
• InChIKey: RFVCICUVKZWRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}thiophene-2-carboxamide
• Synonyms: 5-acetyl-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.379752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.092459
• LogD (pH = 7.4): 3.277487
• Log P: 3.2804933
• Molar Refractivity: 96.969 cm^3
• Polarizability: 35.133205 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.43
• LOG S: -6.61
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4