N-ethyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 444966
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CC(C)C)Cc1ccncc1
• InChI: InChI=1S/C18H28N4O2/c1-4-21(13-15-5-7-19-8-6-15)17(23)11-16-18(24)20-9-10-22(16)12-14(2)3/h5-8,14,16H,4,9-13H2,1-3H3,(H,20,24)
• InChIKey: QDXMGPIIPBCDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-ethyl-2-(1-isobutyl-3-oxo-2-piperazinyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.170485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3383338
• LogD (pH = 7.4): 0.32136035
• Log P: 0.58863497
• 摩尔折射率: 93.916 cm^3
• 极化性: 36.582355 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -0.52
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5