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

• ChemBase编号: 649828
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C(=O)(c1ncccc1O)N1CC(C(=O)O)(CC=C(C)C)CCC1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1ncccc1O)C(=O)O)C
• InChI: InChI=1S/C17H22N2O4/c1-12(2)6-8-17(16(22)23)7-4-10-19(11-17)15(21)14-13(20)5-3-9-18-14/h3,5-6,9,20H,4,7-8,10-11H2,1-2H3,(H,22,23)
• InChIKey: KHIWIOQSRUIYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxypyridine-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3-hydroxypyridine-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-[(3-hydroxypyridin-2-yl)carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.929602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2010231
• LogD (pH = 7.4): -0.65064466
• Log P: 2.7860289
• 摩尔折射率: 86.3123 cm^3
• 极化性: 32.71444 Å^3
• 极化表面积: 90.73 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: 2
• Log P: 2.59
• LOG S: -3.73
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4