2-(4-{[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl}-1,2,3,6-tetrahydropyridin-1-yl)acetamide

• ChemBase编号: 462714
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: C(=O)(N1CCN(CC2=CCN(CC(=O)N)CC2)CC1)c1sccc1
• Canonical SMILES: NC(=O)CN1CCC(=CC1)CN1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C17H24N4O2S/c18-16(22)13-19-5-3-14(4-6-19)12-20-7-9-21(10-8-20)17(23)15-2-1-11-24-15/h1-3,11H,4-10,12-13H2,(H2,18,22)
• InChIKey: SALHRRUGKJJVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl}-1,2,3,6-tetrahydropyridin-1-yl)acetamide
• IUPAC传统名: 2-(4-{[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl}-3,6-dihydro-2H-pyridin-1-yl)acetamide
• 别名: 2-[4-{[4-(2-thienylcarbonyl)piperazin-1-yl]methyl}-3,6-dihydropyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.210072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.413194
• LogD (pH = 7.4): -0.2057871
• Log P: 0.017968472
• 摩尔折射率: 96.6647 cm^3
• 极化性: 36.51315 Å^3
• 极化表面积: 69.88 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.17
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5