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

• ChemBase编号: 510995
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: c1(c(C(=O)O)cccn1)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)c1ncccc1C(=O)O
• InChI: InChI=1S/C15H20N2O3/c1-2-6-15(11-18)7-4-9-17(10-15)13-12(14(19)20)5-3-8-16-13/h2-3,5,8,18H,1,4,6-7,9-11H2,(H,19,20)
• InChIKey: FPWBPQYJWVBWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• 别名: 2-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]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): 0.34609225
• LogD (pH = 7.4): -0.48880193
• Log P: 0.38589507
• 摩尔折射率: 77.9319 cm^3
• 极化性: 29.135006 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: 1.17
• LOG S: -2.21
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5