N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 726840
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CN1CCCCC1=O
• InChI: InChI=1S/C14H21N3O2S/c1-11-12(20-10-15-11)6-8-16(2)14(19)9-17-7-4-3-5-13(17)18/h10H,3-9H2,1-2H3
• InChIKey: IKJNJQZEWRTRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.50962
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14243709
• LogD (pH = 7.4): 0.14276081
• Log P: 0.14276496
• 摩尔折射率: 78.5178 cm^3
• 极化性: 30.01572 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.22
• LOG S: -2.85
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5