(3S,4S)-4-(4-fluorophenyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-ol

• ChemBase编号: 452678
• 分子式: C17H16FN3O2S
• 平均质量: 345.3912432
• 单一同位素质量: 345.09472599
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H16FN3O2S/c18-12-3-1-11(2-4-12)13-5-6-20(10-15(13)22)16(23)14-9-21-7-8-24-17(21)19-14/h1-4,7-9,13,15,22H,5-6,10H2/t13-,15+/m0/s1
• InChIKey: JEFPWELKIHHSPQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.472293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8940032
• LogD (pH = 7.4): 1.8940343
• Log P: 1.8940347
• 摩尔折射率: 100.2987 cm^3
• 极化性: 33.26035 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.08
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2