methyl 4-({4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}methyl)thiophene-2-carboxylate

• ChemBase编号: 491725
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c1(scc(c1)CN1CCN(CC(=O)N2CCCCC2)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C18H27N3O3S/c1-24-18(23)16-11-15(14-25-16)12-19-7-9-20(10-8-19)13-17(22)21-5-3-2-4-6-21/h11,14H,2-10,12-13H2,1H3
• InChIKey: YUZHGHPLJWRXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}methyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 4-({4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}methyl)thiophene-2-carboxylate
• 别名: methyl 4-({4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}methyl)-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3165917
• LogD (pH = 7.4): 1.5470728
• Log P: 1.6468794
• 摩尔折射率: 99.4082 cm^3
• 极化性: 38.349194 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.49
• LOG S: -3.14
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6