3-[(3-oxopiperazin-1-yl)methyl]-N-(quinolin-6-yl)benzamide

• ChemBase编号: 579226
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C(=O)(Nc1cc2c(nccc2)cc1)c1cc(CN2CC(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN(C1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H20N4O2/c26-20-14-25(10-9-23-20)13-15-3-1-4-17(11-15)21(27)24-18-6-7-19-16(12-18)5-2-8-22-19/h1-8,11-12H,9-10,13-14H2,(H,23,26)(H,24,27)
• InChIKey: VZGKJNHCMWRGLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-oxopiperazin-1-yl)methyl]-N-(quinolin-6-yl)benzamide
• IUPAC传统名: 3-[(3-oxopiperazin-1-yl)methyl]-N-(quinolin-6-yl)benzamide
• 别名: 3-[(3-oxopiperazin-1-yl)methyl]-N-quinolin-6-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.470337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6159081
• LogD (pH = 7.4): 1.88299
• Log P: 1.8873738
• 摩尔折射率: 104.89 cm^3
• 极化性: 40.76985 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: 2.55
• LOG S: -4.01
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4