N-(6-methylpyridin-3-yl)-1-(quinoline-2-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 342377
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(C(=O)Nc2cnc(cc2)C)CNCC1)C(=O)c1nc2c(cc1)cccc2
• Canonical SMILES: Cc1ccc(cn1)NC(=O)C1CNCCN1C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H21N5O2/c1-14-6-8-16(12-23-14)24-20(27)19-13-22-10-11-26(19)21(28)18-9-7-15-4-2-3-5-17(15)25-18/h2-9,12,19,22H,10-11,13H2,1H3,(H,24,27)
• InChIKey: OZWBXRCZBREAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methylpyridin-3-yl)-1-(quinoline-2-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-(6-methylpyridin-3-yl)-1-(quinoline-2-carbonyl)piperazine-2-carboxamide
• 别名: N-(6-methyl-3-pyridinyl)-1-(2-quinolinylcarbonyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.212731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36783886
• LogD (pH = 7.4): 1.1489419
• Log P: 1.3167541
• 摩尔折射率: 105.7763 cm^3
• 极化性: 41.445194 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.66
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3