1-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-4-carboxamide

• ChemBase编号: 466360
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n12c(C(=O)N3CCC(C(=O)N)CC3)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)c1csc2n1cc(n2)c1ccccc1C
• InChI: InChI=1S/C19H20N4O2S/c1-12-4-2-3-5-14(12)15-10-23-16(11-26-19(23)21-15)18(25)22-8-6-13(7-9-22)17(20)24/h2-5,10-11,13H,6-9H2,1H3,(H2,20,24)
• InChIKey: PHWFRVHNCXYWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-4-carboxamide
• 别名: 1-{[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.668753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8223323
• LogD (pH = 7.4): 1.8238895
• Log P: 1.8239094
• 摩尔折射率: 112.2712 cm^3
• 极化性: 39.06094 Å^3
• 极化表面积: 80.7 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: 0.72
• LOG S: -4.08
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 3