2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(pyridin-3-yloxy)ethyl]acetamide

• ChemBase编号: 655383
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOc1cnccc1)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCOc1cccnc1
• InChI: InChI=1S/C20H30N4O3/c25-19(22-10-12-27-17-7-4-8-21-14-17)13-18-20(26)23-9-11-24(18)15-16-5-2-1-3-6-16/h4,7-8,14,16,18H,1-3,5-6,9-13,15H2,(H,22,25)(H,23,26)
• InChIKey: VWCDXMPGGSNOIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4904665
• LogD (pH = 7.4): 0.29381087
• Log P: 0.7977075
• 摩尔折射率: 102.2111 cm^3
• 极化性: 40.23054 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 3.05
• LOG S: -1.66
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8