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

• ChemBase编号: 845341
• 分子式: C17H16FN3O2S
• 平均质量: 345.3912432
• 单一同位素质量: 345.09472599
• SMILES: n12c(C(=O)N3CCC(CC3)O)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: OC1CCN(CC1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C17H16FN3O2S/c18-12-3-1-11(2-4-12)14-9-21-15(10-24-17(21)19-14)16(23)20-7-5-13(22)6-8-20/h1-4,9-10,13,22H,5-8H2
• InChIKey: NNFYHYYOFONREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-4-ol
• 别名: 1-{[6-(4-fluorophenyl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5034732
• LogD (pH = 7.4): 1.5050613
• Log P: 1.5050815
• 摩尔折射率: 100.9666 cm^3
• 极化性: 34.556355 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.82
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2