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

• ChemBase编号: 537198
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C22H27N3O3/c1-3-24(2)21(26)15-20-22(27)23-12-13-25(20)16-17-8-7-11-19(14-17)28-18-9-5-4-6-10-18/h4-11,14,20H,3,12-13,15-16H2,1-2H3,(H,23,27)
• InChIKey: QUEDRBIEATUGHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.85981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3310277
• LogD (pH = 7.4): 2.038911
• Log P: 2.0622914
• 摩尔折射率: 108.5695 cm^3
• 极化性: 42.281578 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -2.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6