N-ethyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 775157
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(CC(=O)N(Cc2ccncc2)CC)N(C(C)C)CCNC1=O
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1C(C)C)Cc1ccncc1
• InChI: InChI=1S/C17H26N4O2/c1-4-20(12-14-5-7-18-8-6-14)16(22)11-15-17(23)19-9-10-21(15)13(2)3/h5-8,13,15H,4,9-12H2,1-3H3,(H,19,23)
• InChIKey: UKPXDVIPWLDLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-ethyl-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.122456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4647195
• LogD (pH = 7.4): -0.020714598
• Log P: 0.117714755
• 摩尔折射率: 89.3392 cm^3
• 极化性: 34.74269 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.15
• LOG S: -1.2
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6