1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one

• ChemBase编号: 401807
• 分子式: C20H23F2N3OS
• 平均质量: 391.4779264
• 单一同位素质量: 391.15298981
• SMILES: c12=NCCn1c(CC(=O)N1CC(CCc3c(F)cccc3F)CCC1)cs2
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)Cc1csc2=NCCn12
• InChI: InChI=1S/C20H23F2N3OS/c21-17-4-1-5-18(22)16(17)7-6-14-3-2-9-24(12-14)19(26)11-15-13-27-20-23-8-10-25(15)20/h1,4-5,13-14H,2-3,6-12H2
• InChIKey: ROTSQODIQXXLMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• 别名: 3-(2-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4818957
• LogD (pH = 7.4): 3.0964766
• Log P: 3.1143193
• 摩尔折射率: 105.0245 cm^3
• 极化性: 39.139164 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.46
• LOG S: -5.02
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 5