ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 846670
• 分子式: C18H27NO4S
• 平均质量: 353.47628
• 单一同位素质量: 353.16607935
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(sc2)C(=O)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1csc(c1)C(=O)C)C(=O)OCC
• InChI: InChI=1S/C18H27NO4S/c1-4-23-17(21)18(7-9-22-3)6-5-8-19(13-18)11-15-10-16(14(2)20)24-12-15/h10,12H,4-9,11,13H2,1-3H3
• InChIKey: FGZSCOBXQFHCIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(5-acetyl-3-thienyl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34897652
• LogD (pH = 7.4): 1.979338
• Log P: 2.3239224
• 摩尔折射率: 95.4209 cm^3
• 极化性: 37.109493 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -1.79
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6