ethyl 4-(2-methoxyethyl)-1-(3-methylthiophene-2-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 853350
• 分子式: C17H25NO4S
• 平均质量: 339.4497
• 单一同位素质量: 339.15042929
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)C(=O)c1sccc1C)C(=O)OCC
• InChI: InChI=1S/C17H25NO4S/c1-4-22-16(20)17(8-11-21-3)6-9-18(10-7-17)15(19)14-13(2)5-12-23-14/h5,12H,4,6-11H2,1-3H3
• InChIKey: QGWWPXSFXLFQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-(3-methylthiophene-2-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-(3-methylthiophene-2-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4803846
• LogD (pH = 7.4): 2.4803846
• Log P: 2.4803846
• 摩尔折射率: 90.5424 cm^3
• 极化性: 34.630287 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.15
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4