ethyl 4-[1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 512845
• 分子式: C17H24ClN3O3S
• 平均质量: 385.90876
• 单一同位素质量: 385.12269032
• SMILES: c1(C(=O)N2CC(N3CCN(C(=O)OCC)CC3)CCC2)c(ccs1)Cl
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C17H24ClN3O3S/c1-2-24-17(23)20-9-7-19(8-10-20)13-4-3-6-21(12-13)16(22)15-14(18)5-11-25-15/h5,11,13H,2-4,6-10,12H2,1H3
• InChIKey: CZANRUAPSCBWDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(3-chloro-2-thienyl)carbonyl]-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): 1.6183645
• LogD (pH = 7.4): 2.3008122
• Log P: 2.3224864
• 摩尔折射率: 98.5483 cm^3
• 极化性: 37.901024 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: 3.01
• LOG S: -3.82
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2