4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 747302
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(c2cc(C(=O)O)ncc2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccnc(c1)C(=O)O)CC=C(C)C
• InChI: InChI=1S/C17H24N2O3/c1-13(2)4-7-17(12-20)6-3-9-19(11-17)14-5-8-18-15(10-14)16(21)22/h4-5,8,10,20H,3,6-7,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: OBOANPIOWBABFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 4-[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1916203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7548177
• LogD (pH = 7.4): 0.738573
• Log P: 0.7542645
• 摩尔折射率: 87.2019 cm^3
• 极化性: 32.81008 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: 2.22
• LOG S: -3.32
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5