N-ethyl-2-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]acetamide

• ChemBase编号: 533209
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)C(c1ccccc1)OC
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C17H25N3O3/c1-3-18-15(21)13-19-9-11-20(12-10-19)17(22)16(23-2)14-7-5-4-6-8-14/h4-8,16H,3,9-13H2,1-2H3,(H,18,21)
• InChIKey: LOWKYHOJQUCLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-{4-[methoxy(phenyl)acetyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.233243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.005469751
• LogD (pH = 7.4): 0.27300897
• Log P: 0.27801597
• 摩尔折射率: 88.6728 cm^3
• 极化性: 34.493046 Å^3
• 极化表面积: 61.88 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: 1.89
• LOG S: -3.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6