1-(3,6-dimethylpyrazin-2-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

• ChemBase编号: 316333
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(c2nc(cnc2C)C)CC(C(=O)O)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCCC(C1)(C/C=C/c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C21H25N3O2/c1-16-14-22-17(2)19(23-16)24-13-7-12-21(15-24,20(25)26)11-6-10-18-8-4-3-5-9-18/h3-6,8-10,14H,7,11-13,15H2,1-2H3,(H,25,26)/b10-6+
• InChIKey: BJGKGUGTSKOZBN-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethylpyrazin-2-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3,6-dimethylpyrazin-2-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• 别名: 1-(3,6-dimethylpyrazin-2-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2632265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2070506
• LogD (pH = 7.4): 0.4796271
• Log P: 3.3001537
• 摩尔折射率: 103.4128 cm^3
• 极化性: 38.986526 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.69
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5