2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 781031
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(c(C(=O)O)cccn1)N1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1C(=O)O)CC=C(C)C
• InChI: InChI=1S/C17H24N2O3/c1-13(2)6-8-17(12-20)7-4-10-19(11-17)15-14(16(21)22)5-3-9-18-15/h3,5-6,9,20H,4,7-8,10-12H2,1-2H3,(H,21,22)
• InChIKey: MQKCPIZOOCTBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• 别名: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4426377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9760885
• LogD (pH = 7.4): 0.14119433
• Log P: 1.0158913
• 摩尔折射率: 87.8874 cm^3
• 极化性: 32.80952 Å^3
• 极化表面积: 73.66 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: 2
• Log P: 2.25
• LOG S: -3.34
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5