[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase编号: 642083
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(C(=O)N2CC(CC=C(C)C)(CO)CCC2)nonc1C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1nonc1C)CC=C(C)C
• InChI: InChI=1S/C15H23N3O3/c1-11(2)5-7-15(10-19)6-4-8-18(9-15)14(20)13-12(3)16-21-17-13/h5,19H,4,6-10H2,1-3H3
• InChIKey: PIDOHZOBWZLRNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90501827
• LogD (pH = 7.4): 0.90501827
• Log P: 0.90501827
• 摩尔折射率: 81.5079 cm^3
• 极化性: 30.008316 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.18
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4