N-{[1-(thian-4-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide

• ChemBase ID: 391854
• Molecular Formular: C19H25F3N2OS
• Molecular Mass: 386.4748096
• Monoisotopic Mass: 386.16396909
• SMILES: C(c1cc(C(=O)NCC2CN(C3CCSCC3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C19H25F3N2OS/c20-19(21,22)16-5-1-4-15(11-16)18(25)23-12-14-3-2-8-24(13-14)17-6-9-26-10-7-17/h1,4-5,11,14,17H,2-3,6-10,12-13H2,(H,23,25)
• InChIKey: FAZHIVOONRPEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(thian-4-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{[1-(thian-4-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• Synonyms: N-{[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methyl}-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586371
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12630694
• LogD (pH = 7.4): 0.9645668
• Log P: 3.3070345
• Molar Refractivity: 100.6302 cm^3
• Polarizability: 37.560814 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.2
• LOG S: -5.66
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4