5-(4-fluorophenyl)-2-methyl-4-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}pyrimidine

• ChemBase ID: 623967
• Molecular Formular: C24H21FN4OS2
• Molecular Mass: 464.5781432
• Monoisotopic Mass: 464.11408153
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)c1csc(n1)c1cccs1)C
• InChI: InChI=1S/C24H21FN4OS2/c1-15-26-12-19(16-6-8-18(25)9-7-16)22(27-15)17-4-2-10-29(13-17)24(30)20-14-32-23(28-20)21-5-3-11-31-21/h3,5-9,11-12,14,17H,2,4,10,13H2,1H3
• InChIKey: LLIBDDZDTHFQGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-2-methyl-4-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}pyrimidine
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-methyl-4-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}pyrimidine
• Synonyms: 5-(4-fluorophenyl)-2-methyl-4-(1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8343415
• LogD (pH = 7.4): 4.834468
• Log P: 4.8344693
• Molar Refractivity: 134.6327 cm^3
• Polarizability: 48.554173 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.85
• LOG S: -7.24
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4