N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 822571
• Molecular Formular: C22H27FN4OS
• Molecular Mass: 414.5393832
• Monoisotopic Mass: 414.18896072
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: Cc1cn2c(n1)scc2C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H27FN4OS/c1-16-12-27-20(15-29-22(27)24-16)21(28)25(2)13-17-6-5-10-26(14-17)11-9-18-7-3-4-8-19(18)23/h3-4,7-8,12,15,17H,5-6,9-11,13-14H2,1-2H3
• InChIKey: MCHJQKPCCKVFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,6-dimethylimidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15057695
• LogD (pH = 7.4): 1.5884477
• Log P: 2.8274143
• Molar Refractivity: 126.6075 cm^3
• Polarizability: 43.147415 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.92
• LOG S: -4.74
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 6