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

• ChemBase编号: 449477
• 分子式: C21H24FN3O2S
• 平均质量: 401.4975632
• 单一同位素质量: 401.15732624
• SMILES: n12c(C(=O)N3CCC(C(C(C)C)O)CC3)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)F)C(C)C
• InChI: InChI=1S/C21H24FN3O2S/c1-13(2)19(26)15-7-9-24(10-8-15)20(27)18-12-28-21-23-17(11-25(18)21)14-3-5-16(22)6-4-14/h3-6,11-13,15,19,26H,7-10H2,1-2H3
• InChIKey: GJAXOKBTYAJRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-4-yl}-2-methylpropan-1-ol
• IUPAC传统名: 1-{1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-4-yl}-2-methylpropan-1-ol
• 别名: 1-(1-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-4-piperidinyl)-2-methyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.708941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2681427
• LogD (pH = 7.4): 3.2697322
• Log P: 3.2697525
• 摩尔折射率: 119.199 cm^3
• 极化性: 41.8958 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -6.13
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 3