4-(4-chlorophenoxy)-1-(pyrazin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 632416
• 分子式: C16H16ClN3O3
• 平均质量: 333.76954
• 单一同位素质量: 333.08801907
• SMILES: C1(C(=O)O)(CCN(c2nccnc2)CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCN(CC1)c1cnccn1)C(=O)O
• InChI: InChI=1S/C16H16ClN3O3/c17-12-1-3-13(4-2-12)23-16(15(21)22)5-9-20(10-6-16)14-11-18-7-8-19-14/h1-4,7-8,11H,5-6,9-10H2,(H,21,22)
• InChIKey: GPEUDABANNCSSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2858093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.011901793
• LogD (pH = 7.4): -1.2301923
• Log P: 1.9810693
• 摩尔折射率: 85.3997 cm^3
• 极化性: 32.70822 Å^3
• 极化表面积: 75.55 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: 2.57
• LOG S: -3.43
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4