1-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-(methoxymethyl)piperidine

• ChemBase编号: 514692
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1(n2c(nc(c2)c2c(ccc(c2)C)C)sc1)C(=O)N1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1C(=O)c1csc2n1cc(n2)c1cc(C)ccc1C
• InChI: InChI=1S/C21H25N3O2S/c1-14-7-8-15(2)17(10-14)18-11-24-19(13-27-21(24)22-18)20(25)23-9-5-4-6-16(23)12-26-3/h7-8,10-11,13,16H,4-6,9,12H2,1-3H3
• InChIKey: SKVBKTJTZMCUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-(methoxymethyl)piperidine
• IUPAC传统名: 1-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2-(methoxymethyl)piperidine
• 别名: 6-(2,5-dimethylphenyl)-3-{[2-(methoxymethyl)-1-piperidinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• LogD (pH = 5.5): 3.9327507
• LogD (pH = 7.4): 3.9343007
• Log P: 3.9343204
• 摩尔折射率: 119.964 cm^3
• 极化性: 42.143085 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 3.83
• LOG S: -5.54
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0