2-(5-acetylthiophen-3-yl)-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}acetamide

• ChemBase编号: 739051
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: c1(scc(c1)CC(=O)NCCCN1C(CO)CCCC1)C(=O)C
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H26N2O3S/c1-13(21)16-9-14(12-23-16)10-17(22)18-6-4-8-19-7-3-2-5-15(19)11-20/h9,12,15,20H,2-8,10-11H2,1H3,(H,18,22)
• InChIKey: GAZXOQBVUDQSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.631982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4254339
• LogD (pH = 7.4): -0.85301447
• Log P: 0.7968919
• 摩尔折射率: 92.3662 cm^3
• 极化性: 35.635662 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.43
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8