N-(2-methylprop-2-en-1-yl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 313639
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=C)C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CC(=C)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-17(2)15-25-22(27)14-21-23(28)24-11-12-26(21)16-18-7-6-10-20(13-18)29-19-8-4-3-5-9-19/h3-10,13,21H,1,11-12,14-16H2,2H3,(H,24,28)(H,25,27)
• InChIKey: PJFUWQOZNUGAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylprop-2-en-1-yl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-(2-methylprop-2-en-1-yl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• 别名: N-(2-methyl-2-propen-1-yl)-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.869119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7407229
• LogD (pH = 7.4): 2.4340255
• Log P: 2.4564185
• 摩尔折射率: 112.3689 cm^3
• 极化性: 43.88321 Å^3
• 极化表面积: 70.67 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: 4.17
• LOG S: -3.35
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8