1-(pyrazine-2-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 600019
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc3c(nccc3)cc2)CC1)c1nccnc1
• Canonical SMILES: O=C(c1nccnc1)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C20H18N4O4/c25-18(17-13-21-8-9-23-17)24-10-5-20(6-11-24,19(26)27)28-15-3-4-16-14(12-15)2-1-7-22-16/h1-4,7-9,12-13H,5-6,10-11H2,(H,26,27)
• InChIKey: PSYADBWWNMZEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrazine-2-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(pyrazine-2-carbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(pyrazin-2-ylcarbonyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.092673
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.407645
• LogD (pH = 7.4): -2.6673348
• Log P: -0.6018426
• 摩尔折射率: 98.2739 cm^3
• 极化性: 39.10743 Å^3
• 极化表面积: 105.51 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: 7
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.21
• 极化表面积: 105.51 Å^2
• 可自由旋转的化学键: 4