N-[2-(2-fluorophenyl)-1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)ethyl]-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 409833
• 分子式: C26H27FN4O3S
• 平均质量: 494.5809832
• 单一同位素质量: 494.17878996
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(C(N(C(=O)c2c(occ2)C)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C26H27FN4O3S/c1-17-20(9-13-34-17)24(32)29(2)23(15-19-5-3-4-6-21(19)27)18-7-10-30(11-8-18)25(33)22-16-31-12-14-35-26(31)28-22/h3-6,9,12-14,16,18,23H,7-8,10-11,15H2,1-2H3
• InChIKey: BOGFBSGYHPEICZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)ethyl]-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)ethyl]-N,2-dimethylfuran-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-piperidinyl]ethyl}-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6009476
• LogD (pH = 7.4): 3.6009789
• Log P: 3.6009793
• 摩尔折射率: 144.1403 cm^3
• 极化性: 49.21717 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -5.56
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6