N-(pyridin-2-ylmethyl)-1-(quinoxaline-6-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 558929
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: C(=O)(N1CCC(C(=O)NCc2ncccc2)CC1)c1cc2nccnc2cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccc2c(c1)nccn2)NCc1ccccn1
• InChI: InChI=1S/C21H21N5O2/c27-20(25-14-17-3-1-2-8-22-17)15-6-11-26(12-7-15)21(28)16-4-5-18-19(13-16)24-10-9-23-18/h1-5,8-10,13,15H,6-7,11-12,14H2,(H,25,27)
• InChIKey: WAXVWLWBXRGJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-1-(quinoxaline-6-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-1-(quinoxaline-6-carbonyl)piperidine-4-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-1-(quinoxalin-6-ylcarbonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.047611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6571875
• LogD (pH = 7.4): 0.6749558
• Log P: 0.67518747
• 摩尔折射率: 103.3565 cm^3
• 极化性: 40.951187 Å^3
• 极化表面积: 88.08 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: 1
• Log P: -0.91
• LOG S: -1.17
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4