1-(2-methoxyethyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 722515
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N1(C(=O)CCC(C(=O)NCCc2c(ccs2)C)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCc1sccc1C
• InChI: InChI=1S/C16H24N2O3S/c1-12-6-10-22-14(12)5-7-17-16(20)13-3-4-15(19)18(11-13)8-9-21-2/h6,10,13H,3-5,7-9,11H2,1-2H3,(H,17,20)
• InChIKey: SNCSYFARNIOXKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[2-(3-methyl-2-thienyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.717322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2764823
• LogD (pH = 7.4): 1.2764825
• Log P: 1.2764825
• 摩尔折射率: 87.013 cm^3
• 极化性: 33.417336 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6