2-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 683363
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(Cc2c(C(=O)O)cccn2)C(CC=C)(CC=C)CCCC1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1ncccc1C(=O)O
• InChI: InChI=1S/C18H24N2O2/c1-3-9-18(10-4-2)11-5-6-13-20(18)14-16-15(17(21)22)8-7-12-19-16/h3-4,7-8,12H,1-2,5-6,9-11,13-14H2,(H,21,22)
• InChIKey: LXZBHJSVSWTJRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-[(2,2-diallylpiperidin-1-yl)methyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.088248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5782325
• LogD (pH = 7.4): 0.5731372
• Log P: 0.5790061
• 摩尔折射率: 88.715 cm^3
• 极化性: 34.16811 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.62
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7