3-(4-methyl-1,3-thiazol-5-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 485947
• Molecular Formular: C20H21F3N2O2S
• Molecular Mass: 410.4531496
• Monoisotopic Mass: 410.12758358
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CCc1scnc1C
• InChI: InChI=1S/C20H21F3N2O2S/c1-13-17(28-12-24-13)7-8-18(26)25-9-3-5-15(11-25)19(27)14-4-2-6-16(10-14)20(21,22)23/h2,4,6,10,12,15H,3,5,7-9,11H2,1H3
• InChIKey: HAMQCRAWPZMTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• Synonyms: {1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.258911
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.479347
• LogD (pH = 7.4): 3.479676
• Log P: 3.4796803
• Molar Refractivity: 101.3389 cm^3
• Polarizability: 37.6991 Å^3
• Polar Surface Area: 50.27 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: 3.22
• LOG S: -5.08
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5