2-(5-acetylthiophen-3-yl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]acetamide

• ChemBase编号: 633007
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: c1(scc(c1)CC(=O)N(CC1N(C)CCCC1)C)C(=O)C
• Canonical SMILES: CN1CCCCC1CN(C(=O)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C16H24N2O2S/c1-12(19)15-8-13(11-21-15)9-16(20)18(3)10-14-6-4-5-7-17(14)2/h8,11,14H,4-7,9-10H2,1-3H3
• InChIKey: JTTNJRLXBVWYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-methyl-N-[(1-methyl-2-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.68231434
• LogD (pH = 7.4): 1.0606923
• Log P: 1.6507102
• 摩尔折射率: 86.1052 cm^3
• 极化性: 33.157375 Å^3
• 极化表面积: 40.62 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: 2.05
• LOG S: -1.57
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5