1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase ID: 774594
• Molecular Formular: C18H20F3N3OS
• Molecular Mass: 383.4311096
• Monoisotopic Mass: 383.12791794
• SMILES: c1(C(=O)N2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3OS/c1-12-16(26-23-22-12)17(25)24-9-3-5-14(11-24)8-7-13-4-2-6-15(10-13)18(19,20)21/h2,4,6,10,14H,3,5,7-9,11H2,1H3
• InChIKey: PBANQJZPDSXQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC Traditional name: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• Synonyms: 1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.239914
• LogD (pH = 7.4): 4.2399144
• Log P: 4.2399144
• Molar Refractivity: 95.4877 cm^3
• Polarizability: 34.713932 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.6
• LOG S: -5.57
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4