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

• ChemBase编号: 480729
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: C1(C(=O)N(Cc2c(ccs2)C)C)CN(C(=O)CC1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C16H24N2O3S/c1-12-6-9-22-14(12)11-17(2)16(20)13-4-5-15(19)18(10-13)7-8-21-3/h6,9,13H,4-5,7-8,10-11H2,1-3H3
• InChIKey: UNQFVWWLQZPSSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2114971
• LogD (pH = 7.4): 1.2114973
• Log P: 1.2114973
• 摩尔折射率: 87.0443 cm^3
• 极化性: 33.416958 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.24
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6