(1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidin-4-yl)methanol

• ChemBase编号: 393565
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: n12c(C(=O)N3CCC(CC3)CO)csc1nc(c2)c1ccccc1
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c22-11-13-6-8-20(9-7-13)17(23)16-12-24-18-19-15(10-21(16)18)14-4-2-1-3-5-14/h1-5,10,12-13,22H,6-9,11H2
• InChIKey: VZBNVQVBXQILLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidin-4-yl)methanol
• 别名: {1-[(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8213805
• LogD (pH = 7.4): 1.8229601
• Log P: 1.8229803
• 摩尔折射率: 105.5682 cm^3
• 极化性: 36.702515 Å^3
• 极化表面积: 57.84 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.78
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 3