N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase编号: 759648
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)CCCc2sccc2)cccn1
• Canonical SMILES: O=C(NCc1cccnc1N1CCN(CC1)C(=O)C)CCCc1cccs1
• InChI: InChI=1S/C20H26N4O2S/c1-16(25)23-10-12-24(13-11-23)20-17(5-3-9-21-20)15-22-19(26)8-2-6-18-7-4-14-27-18/h3-5,7,9,14H,2,6,8,10-13,15H2,1H3,(H,22,26)
• InChIKey: DSVBAEDZFJYHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-(thiophen-2-yl)butanamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.386507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4332756
• LogD (pH = 7.4): 2.0900443
• Log P: 2.1130621
• 摩尔折射率: 107.8495 cm^3
• 极化性: 40.77255 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.88
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7