2-(3-oxopiperazin-1-yl)-N-(quinolin-6-ylmethyl)acetamide

• ChemBase编号: 612297
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: N1(CC(=O)NCC1)CC(=O)NCc1cc2c(nccc2)cc1
• Canonical SMILES: O=C(CN1CCNC(=O)C1)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C16H18N4O2/c21-15-10-20(7-6-18-15)11-16(22)19-9-12-3-4-14-13(8-12)2-1-5-17-14/h1-5,8H,6-7,9-11H2,(H,18,21)(H,19,22)
• InChIKey: OBKZOHYYRJTANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxopiperazin-1-yl)-N-(quinolin-6-ylmethyl)acetamide
• IUPAC传统名: 2-(3-oxopiperazin-1-yl)-N-(quinolin-6-ylmethyl)acetamide
• 别名: 2-(3-oxo-1-piperazinyl)-N-(6-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.112159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42412528
• LogD (pH = 7.4): -0.31134763
• Log P: -0.3097942
• 摩尔折射率: 82.16 cm^3
• 极化性: 33.041706 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -0.23
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4