1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 553827
• Molecular Formular: C21H20F3N3OS
• Molecular Mass: 419.4632096
• Monoisotopic Mass: 419.12791794
• SMILES: n1(c2nccs2)c(CN2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C21H20F3N3OS/c22-21(23,24)17-6-1-4-15(12-17)19(28)16-5-2-9-26(13-16)14-18-7-3-10-27(18)20-25-8-11-29-20/h1,3-4,6-8,10-12,16H,2,5,9,13-14H2
• InChIKey: YLTABHPNYQPIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.35834
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9527311
• LogD (pH = 7.4): 4.6126914
• Log P: 5.000311
• Molar Refractivity: 116.931 cm^3
• Polarizability: 39.790756 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.7
• LOG S: -4.95
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5