4-(2,6-dimethylphenoxy)-1-(quinoxalin-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 722892
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C1(Oc2c(cccc2C)C)(C(=O)O)CCN(Cc2nc3c(nc2)cccc3)CC1
• Canonical SMILES: Cc1cccc(c1OC1(CCN(CC1)Cc1cnc2c(n1)cccc2)C(=O)O)C
• InChI: InChI=1S/C23H25N3O3/c1-16-6-5-7-17(2)21(16)29-23(22(27)28)10-12-26(13-11-23)15-18-14-24-19-8-3-4-9-20(19)25-18/h3-9,14H,10-13,15H2,1-2H3,(H,27,28)
• InChIKey: ZYWUZCQEVUTHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylphenoxy)-1-(quinoxalin-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2,6-dimethylphenoxy)-1-(quinoxalin-2-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(2,6-dimethylphenoxy)-1-(quinoxalin-2-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2763598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9994942
• LogD (pH = 7.4): 0.74281216
• Log P: 0.9984596
• 摩尔折射率: 109.6619 cm^3
• 极化性: 44.057606 Å^3
• 极化表面积: 75.55 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: 0.96
• LOG S: -4.95
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5