N-(pyridin-3-ylmethyl)-4-(quinoxalin-2-yl)piperazine-2-carboxamide

• ChemBase编号: 826319
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: N1(c2nc3c(nc2)cccc3)CC(C(=O)NCc2cnccc2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)c1cnc2c(n1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C19H20N6O/c26-19(23-11-14-4-3-7-20-10-14)17-13-25(9-8-21-17)18-12-22-15-5-1-2-6-16(15)24-18/h1-7,10,12,17,21H,8-9,11,13H2,(H,23,26)
• InChIKey: VVJKENJOYBMRHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-4-(quinoxalin-2-yl)piperazine-2-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-4-(quinoxalin-2-yl)piperazine-2-carboxamide
• 别名: N-(3-pyridinylmethyl)-4-(2-quinoxalinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.826028
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7845209
• LogD (pH = 7.4): 0.82458514
• Log P: 1.0791252
• 摩尔折射率: 97.9524 cm^3
• 极化性: 38.94049 Å^3
• 极化表面积: 83.04 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: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: -0.99
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4