3-methyl-1-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 591057
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: n1c(noc1C1CCN(C(=O)CC(C)C)CC1)C1COCC1
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C16H25N3O3/c1-11(2)9-14(20)19-6-3-12(4-7-19)16-17-15(18-22-16)13-5-8-21-10-13/h11-13H,3-10H2,1-2H3
• InChIKey: JDADWHJGSIUWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
• 别名: 1-(3-methylbutanoyl)-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.657994
• LogD (pH = 7.4): 1.6579943
• Log P: 1.6579943
• 摩尔折射率: 83.5089 cm^3
• 极化性: 31.632416 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 0.95
• LOG S: -2.25
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4