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

• ChemBase编号: 699535
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCCOc1cnccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCCc1ccccc1)NCCOc1cccnc1
• InChI: InChI=1S/C22H28N4O3/c27-21(24-12-15-29-19-9-4-10-23-17-19)16-20-22(28)25-11-14-26(20)13-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-10,17,20H,5,8,11-16H2,(H,24,27)(H,25,28)
• InChIKey: WZCLNVKZSKEICZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.958084
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5158891
• LogD (pH = 7.4): 0.969788
• Log P: 1.1411272
• 摩尔折射率: 110.4347 cm^3
• 极化性: 43.100376 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.88
• LOG S: -2.18
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 10