ethyl 4-[2-(5-acetylthiophen-3-yl)acetamido]piperidine-1-carboxylate

• ChemBase编号: 585938
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: c1(scc(c1)CC(=O)NC1CCN(C(=O)OCC)CC1)C(=O)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H22N2O4S/c1-3-22-16(21)18-6-4-13(5-7-18)17-15(20)9-12-8-14(11(2)19)23-10-12/h8,10,13H,3-7,9H2,1-2H3,(H,17,20)
• InChIKey: CNXSBUIOBLQIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(5-acetylthiophen-3-yl)acetamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(5-acetylthiophen-3-yl)acetamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[(5-acetyl-3-thienyl)acetyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.694578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72805595
• LogD (pH = 7.4): 0.72805595
• Log P: 0.728056
• 摩尔折射率: 87.4717 cm^3
• 极化性: 33.612873 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.16
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6