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

• ChemBase编号: 393338
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: n12c(C(=O)N3CC(COC)CCC3)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1csc2n1cc(n2)c1cc(C)ccc1C
• InChI: InChI=1S/C21H25N3O2S/c1-14-6-7-15(2)17(9-14)18-11-24-19(13-27-21(24)22-18)20(25)23-8-4-5-16(10-23)12-26-3/h6-7,9,11,13,16H,4-5,8,10,12H2,1-3H3
• InChIKey: YEXAUMXMDZLDCA-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]-3-(methoxymethyl)piperidine
• IUPAC传统名: 1-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-(methoxymethyl)piperidine
• 别名: 6-(2,5-dimethylphenyl)-3-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5329297
• LogD (pH = 7.4): 3.5344865
• Log P: 3.5345063
• 摩尔折射率: 120.303 cm^3
• 极化性: 42.1431 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -5.89
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3