1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 820404
• Molecular Formular: C19H21F3N2OS
• Molecular Mass: 382.4430496
• Monoisotopic Mass: 382.13266896
• SMILES: C(c1cc(C(=O)C2CN(CCc3nc(sc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1scc(n1)CCN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2OS/c1-13-23-17(12-26-13)7-9-24-8-3-5-15(11-24)18(25)14-4-2-6-16(10-14)19(20,21)22/h2,4,6,10,12,15H,3,5,7-9,11H2,1H3
• InChIKey: OLBMAMISYRVOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: {1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidin-3-yl}[3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.363474
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.643841
• LogD (pH = 7.4): 3.3636694
• Log P: 3.8760903
• Molar Refractivity: 96.4457 cm^3
• Polarizability: 36.016598 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.14
• LOG S: -4.52
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5