1-(5-hydroxypyrazine-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 442525
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: C1(CN(C(=O)c2ncc(nc2)O)CCC1)(C(=O)O)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1cnc(cn1)O)C(=O)O)C
• InChI: InChI=1S/C16H21N3O4/c1-11(2)4-6-16(15(22)23)5-3-7-19(10-16)14(21)12-8-18-13(20)9-17-12/h4,8-9H,3,5-7,10H2,1-2H3,(H,18,20)(H,22,23)
• InChIKey: PZNVGOVRQLSYTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-hydroxypyrazine-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(5-hydroxypyrazine-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-[(5-hydroxy-2-pyrazinyl)carbonyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.6354642
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3483479
• LogD (pH = 7.4): -1.8196776
• Log P: 1.5128139
• 摩尔折射率: 84.4689 cm^3
• 极化性: 31.861757 Å^3
• 极化表面积: 103.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.3
• 极化表面积: 103.62 Å^2