5-acetyl-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}thiophene-3-carboxamide

• ChemBase编号: 712902
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C16H24N2O3S/c1-12(20)15-9-13(11-22-15)16(21)17-6-4-8-18-7-3-2-5-14(18)10-19/h9,11,14,19H,2-8,10H2,1H3,(H,17,21)
• InChIKey: URYCDPQOZWSOME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.106936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.886143
• LogD (pH = 7.4): -0.113573305
• Log P: 0.8167265
• 摩尔折射率: 88.3148 cm^3
• 极化性: 33.60399 Å^3
• 极化表面积: 69.64 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.92
• 极化表面积: 69.64 Å^2