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

• ChemBase编号: 835043
• 分子式: C18H18ClN3O2S
• 平均质量: 375.87242
• 单一同位素质量: 375.08082551
• SMILES: n12c(C(=O)N3CCC(CC3)CO)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClN3O2S/c19-14-3-1-2-13(8-14)15-9-22-16(11-25-18(22)20-15)17(24)21-6-4-12(10-23)5-7-21/h1-3,8-9,11-12,23H,4-7,10H2
• InChIKey: SBOPZXJZMJJZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-4-yl}methanol
• 别名: (1-{[6-(3-chlorophenyl)imidazo[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): 2.4254405
• LogD (pH = 7.4): 2.427005
• Log P: 2.427025
• 摩尔折射率: 110.373 cm^3
• 极化性: 38.588013 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: 2.21
• LOG S: -5.51
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 3