2-(5-acetylthiophen-3-yl)-N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 635728
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: c1(scc(c1)CC(=O)N(CCN1CCC(CC1)C)C)C(=O)C
• Canonical SMILES: CC1CCN(CC1)CCN(C(=O)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C17H26N2O2S/c1-13-4-6-19(7-5-13)9-8-18(3)17(21)11-15-10-16(14(2)20)22-12-15/h10,12-13H,4-9,11H2,1-3H3
• InChIKey: COXWGWJIAULWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-methyl-N-[2-(4-methyl-1-piperidinyl)ethyl]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): -0.5865118
• LogD (pH = 7.4): 1.1773307
• Log P: 1.8779622
• 摩尔折射率: 90.9836 cm^3
• 极化性: 34.995815 Å^3
• 极化表面积: 40.62 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: 2.45
• LOG S: -2.14
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6