4-(2-methoxyphenoxy)-1-(quinoxalin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 775310
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(c2nc3c(nc2)cccc3)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1cnc2c(n1)cccc2)C(=O)O
• InChI: InChI=1S/C21H21N3O4/c1-27-17-8-4-5-9-18(17)28-21(20(25)26)10-12-24(13-11-21)19-14-22-15-6-2-3-7-16(15)23-19/h2-9,14H,10-13H2,1H3,(H,25,26)
• InChIKey: MJPCWQPJDGRQRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-(quinoxalin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-(quinoxalin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.517777
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1269809
• LogD (pH = 7.4): -0.19713476
• Log P: 2.843104
• 摩尔折射率: 102.7643 cm^3
• 极化性: 40.809258 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.31
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5