ethyl 4-[1-(thiophene-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 362032
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1(C(=O)c2cscc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccsc1
• InChI: InChI=1S/C17H25N3O3S/c1-2-23-17(22)19-9-7-18(8-10-19)15-4-3-6-20(12-15)16(21)14-5-11-24-13-14/h5,11,13,15H,2-4,6-10,12H2,1H3
• InChIKey: CULAGTKVARYRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(thiophene-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(thiophene-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(3-thienylcarbonyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5886171
• LogD (pH = 7.4): 1.539561
• Log P: 1.5860022
• 摩尔折射率: 93.9594 cm^3
• 极化性: 35.94596 Å^3
• 极化表面积: 53.09 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: 2.25
• LOG S: -3.22
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2