2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 511615
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCCCOc1cccnc1
• InChI: InChI=1S/C19H30N4O3/c1-19(2,3)14-23-10-9-22-18(25)16(23)12-17(24)21-8-5-11-26-15-6-4-7-20-13-15/h4,6-7,13,16H,5,8-12,14H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: IMOKJOLPNJYPJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.219937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4886861
• LogD (pH = 7.4): 0.117147386
• Log P: 0.36568803
• 摩尔折射率: 99.4738 cm^3
• 极化性: 39.11568 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -1.05
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9