N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1,2,5-thiadiazole-3-carboxamide

• ChemBase ID: 777180
• Molecular Formular: C19H23F3N4OS
• Molecular Mass: 412.4723296
• Monoisotopic Mass: 412.15446704
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)nsnc1
• Canonical SMILES: CN(C(=O)c1nsnc1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4OS/c1-25(18(27)17-11-23-28-24-17)12-15-5-3-8-26(13-15)9-7-14-4-2-6-16(10-14)19(20,21)22/h2,4,6,10-11,15H,3,5,7-9,12-13H2,1H3
• InChIKey: WHZHYAIEOJYVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1,2,5-thiadiazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1,2,5-thiadiazole-3-carboxamide
• Synonyms: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-1,2,5-thiadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3158219
• LogD (pH = 7.4): 1.9558004
• Log P: 3.4594867
• Molar Refractivity: 104.8456 cm^3
• Polarizability: 38.14068 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.23
• LOG S: -3.91
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6