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

• ChemBase编号: 625329
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)COc2ccc(cc2)C)cccn1
• Canonical SMILES: O=C(COc1ccc(cc1)C)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H26N4O3/c1-16-5-7-19(8-6-16)28-15-20(27)23-14-18-4-3-9-22-21(18)25-12-10-24(11-13-25)17(2)26/h3-9H,10-15H2,1-2H3,(H,23,27)
• InChIKey: ILTLHEMREQDYOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.970309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8272479
• LogD (pH = 7.4): 1.484011
• Log P: 1.5070287
• 摩尔折射率: 107.885 cm^3
• 极化性: 40.87176 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.08
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6