1-(3,6-dimethylpyrazin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 841032
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(c2nc(cnc2C)C)CC(C(=O)O)(CCOc2ccccc2)CCC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCCC(C1)(CCOc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O3/c1-15-13-21-16(2)18(22-15)23-11-6-9-20(14-23,19(24)25)10-12-26-17-7-4-3-5-8-17/h3-5,7-8,13H,6,9-12,14H2,1-2H3,(H,24,25)
• InChIKey: VQWLWDBRKXLMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethylpyrazin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3,6-dimethylpyrazin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-(3,6-dimethylpyrazin-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.078647
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1801767
• LogD (pH = 7.4): -0.4918441
• Log P: 2.44142
• 摩尔折射率: 99.1878 cm^3
• 极化性: 38.00047 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.28
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6