N-ethyl-N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 673262
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)CC1N(CCCc2ccccc2)CCNC1=O)C
• InChI: InChI=1S/C18H27N3O2/c1-3-20(2)17(22)14-16-18(23)19-11-13-21(16)12-7-10-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14H2,1-2H3,(H,19,23)
• InChIKey: PVTCBGRWGUCIKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.07
• 极化表面积: 52.65 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.470376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33263278
• LogD (pH = 7.4): 1.1109186
• Log P: 1.2952341
• 摩尔折射率: 91.6847 cm^3
• 极化性: 35.5643 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7