1-(1,3-thiazol-4-ylmethyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase ID: 540920
• Molecular Formular: C18H21F3N2S
• Molecular Mass: 354.4329496
• Monoisotopic Mass: 354.13775434
• SMILES: C(c1c(CCC2CN(Cc3ncsc3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CCC1CCCN(C1)Cc1cscn1)(F)F
• InChI: InChI=1S/C18H21F3N2S/c19-18(20,21)17-6-2-1-5-15(17)8-7-14-4-3-9-23(10-14)11-16-12-24-13-22-16/h1-2,5-6,12-14H,3-4,7-11H2
• InChIKey: PCCGLBNKQYFKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-4-ylmethyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC Traditional name: 1-(1,3-thiazol-4-ylmethyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• Synonyms: 1-(1,3-thiazol-4-ylmethyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.633379
• LogD (pH = 7.4): 4.3250985
• Log P: 4.771036
• Molar Refractivity: 91.1712 cm^3
• Polarizability: 34.154613 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.02
• LOG S: -4.21
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 6