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

• ChemBase编号: 314921
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: n12c(C(=O)N3CC(CO)(CCC3)CC)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1csc2n1cc(n2)c1cccc(c1)OC
• InChI: InChI=1S/C21H25N3O3S/c1-3-21(14-25)8-5-9-23(13-21)19(26)18-12-28-20-22-17(11-24(18)20)15-6-4-7-16(10-15)27-2/h4,6-7,10-12,25H,3,5,8-9,13-14H2,1-2H3
• InChIKey: JAMJNBJUHGWLBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.642214
• LogD (pH = 7.4): 2.6437662
• Log P: 2.643786
• 摩尔折射率: 120.8765 cm^3
• 极化性: 42.907505 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.62
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5