(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol

• ChemBase编号: 675099
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: n1c(onc1CCOC)CN1CC(CC=C)(CO)CCC1
• Canonical SMILES: COCCc1noc(n1)CN1CCCC(C1)(CO)CC=C
• InChI: InChI=1S/C15H25N3O3/c1-3-6-15(12-19)7-4-8-18(11-15)10-14-16-13(17-21-14)5-9-20-2/h3,19H,1,4-12H2,2H3
• InChIKey: HVIJNLFEAFPUMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2927044
• LogD (pH = 7.4): 1.1266779
• Log P: 1.2973351
• 摩尔折射率: 82.3535 cm^3
• 极化性: 31.188633 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.24
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 8