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

• ChemBase编号: 545778
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1N(CCCc2ccccc2)CCNC1=O)C
• InChI: InChI=1S/C18H27N3O3/c1-20(12-13-22)17(23)14-16-18(24)19-9-11-21(16)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,16,22H,5,8-14H2,1H3,(H,19,24)
• InChIKey: NZAPGSGPKILOIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3245945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3795421
• LogD (pH = 7.4): 0.06400559
• Log P: 0.24832411
• 摩尔折射率: 93.2284 cm^3
• 极化性: 36.190933 Å^3
• 极化表面积: 72.88 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: -0.2
• LOG S: -2.77
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8