1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-4-ol

• ChemBase编号: 684431
• 分子式: C18H18FN3O3S
• 平均质量: 375.4172232
• 单一同位素质量: 375.10529067
• SMILES: n12c(C(=O)N3CCC(CC3)O)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N1CCC(CC1)O
• InChI: InChI=1S/C18H18FN3O3S/c1-25-16-3-2-11(8-13(16)19)14-9-22-15(10-26-18(22)20-14)17(24)21-6-4-12(23)5-7-21/h2-3,8-10,12,23H,4-7H2,1H3
• InChIKey: KPXKORYZPVVZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-4-ol
• 别名: 1-{[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3458242
• LogD (pH = 7.4): 1.3473902
• Log P: 1.3474102
• 摩尔折射率: 107.4298 cm^3
• 极化性: 37.10105 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -4.67
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2