ethyl 4-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 573370
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: c1(C(=O)C2CN(C3CCN(C(=O)OCC)CC3)CCC2)c(ccs1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C19H28N2O3S/c1-3-24-19(23)20-10-6-16(7-11-20)21-9-4-5-15(13-21)17(22)18-14(2)8-12-25-18/h8,12,15-16H,3-7,9-11,13H2,1-2H3
• InChIKey: DNEGFABWTHRIIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 3-[(3-methyl-2-thienyl)carbonyl]-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 15.579237
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28617337
• LogD (pH = 7.4): 2.0571947
• Log P: 2.829529
• 摩尔折射率: 100.0587 cm^3
• 极化性: 38.578564 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.17
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3