2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 757853
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCCCOc1cccnc1
• InChI: InChI=1S/C22H28N4O3/c27-21(24-11-5-15-29-19-8-4-10-23-17-19)16-20-22(28)25-12-14-26(20)13-9-18-6-2-1-3-7-18/h1-4,6-8,10,17,20H,5,9,11-16H2,(H,24,27)(H,25,28)
• InChIKey: ARIVBBURBVRQBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.160326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.70368725
• LogD (pH = 7.4): 0.6419609
• Log P: 0.7565183
• 摩尔折射率: 110.6991 cm^3
• 极化性: 43.09967 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: 2.83
• LOG S: -2.12
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 10