N-[2-(1H-imidazol-1-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 822941
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1cncc1)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCn1cncc1
• InChI: InChI=1S/C14H23N5O2/c1-11(2)19-8-5-17-14(21)12(19)9-13(20)16-4-7-18-6-3-15-10-18/h3,6,10-12H,4-5,7-9H2,1-2H3,(H,16,20)(H,17,21)
• InChIKey: LZCIMQWWZVJACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.075904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.19867
• LogD (pH = 7.4): -1.3060687
• Log P: -1.062643
• 摩尔折射率: 79.1787 cm^3
• 极化性: 30.644573 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.56
• LOG S: -1.32
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6