ethyl 4-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 762942
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3nccs3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1nccs1
• InChI: InChI=1S/C16H26N4O2S/c1-2-22-16(21)20-9-7-19(8-10-20)14-4-3-6-18(12-14)13-15-17-5-11-23-15/h5,11,14H,2-4,6-10,12-13H2,1H3
• InChIKey: XGUMTQCLRWDRKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(1,3-thiazol-2-ylmethyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8934903
• LogD (pH = 7.4): 0.7793377
• Log P: 1.1809239
• 摩尔折射率: 91.0599 cm^3
• 极化性: 35.565998 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -1.46
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3