1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 401901
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(CC(=O)N2CC(CC=C)(CO)CCC2)nonc1C
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C14H21N3O3/c1-3-5-14(10-18)6-4-7-17(9-14)13(19)8-12-11(2)15-20-16-12/h3,18H,1,4-10H2,2H3
• InChIKey: YZTXFFWXKZIFAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: {3-allyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.060691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25518736
• LogD (pH = 7.4): 0.2551874
• Log P: 0.2551874
• 摩尔折射率: 75.6038 cm^3
• 极化性: 28.372585 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.61
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5