ethyl 4-[4-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 343016
• 分子式: C25H34N4O3S
• 平均质量: 470.62746
• 单一同位素质量: 470.23516197
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(CC2)NCCc2sccc2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCc1cccs1
• InChI: InChI=1S/C25H34N4O3S/c1-2-32-25(31)29-17-15-28(16-18-29)24(30)20-5-7-22(8-6-20)27-13-10-21(11-14-27)26-12-9-23-4-3-19-33-23/h3-8,19,21,26H,2,9-18H2,1H3
• InChIKey: XZPOEICDPYTEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{[2-(2-thienyl)ethyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22267129
• LogD (pH = 7.4): 0.4435406
• Log P: 2.999169
• 摩尔折射率: 132.5762 cm^3
• 极化性: 50.229836 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.6
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6