5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)quinoxaline

• ChemBase编号: 862636
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2c3nccnc3ccc2)CC1
• Canonical SMILES: O=C(c1cccc2c1nccn2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C21H24N6O/c28-21(16-5-4-6-17-19(16)23-11-10-22-17)26-13-8-15(9-14-26)20-25-24-18-7-2-1-3-12-27(18)20/h4-6,10-11,15H,1-3,7-9,12-14H2
• InChIKey: PIOIUOOUYONRMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)quinoxaline
• IUPAC传统名: 5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)quinoxaline
• 别名: 3-[1-(5-quinoxalinylcarbonyl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3732904
• LogD (pH = 7.4): 1.3737907
• Log P: 1.373797
• 摩尔折射率: 107.1648 cm^3
• 极化性: 41.219368 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.33
• LOG S: -2.97
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 2