3-(3-fluoro-4-methoxybenzoyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine

• ChemBase ID: 516142
• Molecular Formular: C21H22FN3O2S
• Molecular Mass: 399.4816832
• Monoisotopic Mass: 399.14167618
• SMILES: n1(c2nccs2)c(CN2CC(C(=O)c3cc(c(cc3)OC)F)CCC2)ccc1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C21H22FN3O2S/c1-27-19-7-6-15(12-18(19)22)20(26)16-4-2-9-24(13-16)14-17-5-3-10-25(17)21-23-8-11-28-21/h3,5-8,10-12,16H,2,4,9,13-14H2,1H3
• InChIKey: YRWYXGXPDZQBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methoxybenzoyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine
• IUPAC Traditional name: 3-(3-fluoro-4-methoxybenzoyl)-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine
• Synonyms: (3-fluoro-4-methoxyphenyl)(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.453854
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1606588
• LogD (pH = 7.4): 3.7787538
• Log P: 4.107493
• Molar Refractivity: 117.6369 cm^3
• Polarizability: 40.948093 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.89
• LOG S: -3.54
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5