ethyl 4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-amido]piperidine-1-carboxylate

• ChemBase编号: 554296
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H26N4O3S/c1-2-24-17(23)21-9-5-13(6-10-21)19-16(22)14-11-18-15(25-14)12-20-7-3-4-8-20/h11,13H,2-10,12H2,1H3,(H,19,22)
• InChIKey: ZFXJKPIVVHOZLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.588615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5692529
• LogD (pH = 7.4): 0.435187
• Log P: 0.4889546
• 摩尔折射率: 96.5308 cm^3
• 极化性: 36.944794 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.78
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6