1-(1,4-dithiepan-6-yl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 424570
• Molecular Formular: C18H22F3NOS2
• Molecular Mass: 389.4985896
• Monoisotopic Mass: 389.10949099
• SMILES: C(c1cc(C(=O)C2CN(C3CSCCSC3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C18H22F3NOS2/c19-18(20,21)15-5-1-3-13(9-15)17(23)14-4-2-6-22(10-14)16-11-24-7-8-25-12-16/h1,3,5,9,14,16H,2,4,6-8,10-12H2
• InChIKey: DCCXCQVSFYYOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dithiepan-6-yl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-(1,4-dithiepan-6-yl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: [1-(1,4-dithiepan-6-yl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.358942
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1918169
• LogD (pH = 7.4): 2.9539638
• Log P: 4.0048847
• Molar Refractivity: 100.3662 cm^3
• Polarizability: 37.828323 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.4
• LOG S: -4.83
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3