6-(2-fluorophenyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 783297
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: n12c(nc(c2)c2c(F)cccc2)scc1C(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1csc2n1cc(n2)c1ccccc1F
• InChI: InChI=1S/C19H21FN4O2S/c20-15-6-2-1-5-14(15)16-11-24-17(12-27-19(24)22-16)18(26)21-7-9-23-8-3-4-13(25)10-23/h1-2,5-6,11-13,25H,3-4,7-10H2,(H,21,26)
• InChIKey: SNJJHYDQHFEWTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluorophenyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-fluorophenyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-fluorophenyl)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.62041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34119913
• LogD (pH = 7.4): 1.3381379
• Log P: 1.7574528
• 摩尔折射率: 113.8682 cm^3
• 极化性: 39.761013 Å^3
• 极化表面积: 69.87 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.31
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 5