2-{1-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-2-yl}ethan-1-ol

• ChemBase编号: 527117
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(n2c(nc(c2)c2c(C)cccc2)sc1)C(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1csc2n1cc(n2)c1ccccc1C
• InChI: InChI=1S/C20H23N3O2S/c1-14-6-2-3-8-16(14)17-12-23-18(13-26-20(23)21-17)19(25)22-10-5-4-7-15(22)9-11-24/h2-3,6,8,12-13,15,24H,4-5,7,9-11H2,1H3
• InChIKey: BBZSRZNDNHOMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidin-2-yl}ethanol
• 别名: 2-(1-{[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-2-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.923278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8361588
• LogD (pH = 7.4): 2.8377125
• Log P: 2.8377323
• 摩尔折射率: 115.037 cm^3
• 极化性: 40.30679 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: 2.89
• LOG S: -5.4
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4