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

• ChemBase编号: 841071
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: n1c(noc1C1CCN(C(=O)C(C)C)CC1)C1COCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)C1COCC1)C(C)C
• InChI: InChI=1S/C15H23N3O3/c1-10(2)15(19)18-6-3-11(4-7-18)14-16-13(17-21-14)12-5-8-20-9-12/h10-12H,3-9H2,1-2H3
• InChIKey: OZZPLNQVMPVARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-methyl-1-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propan-1-one
• 别名: 1-isobutyryl-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): 1.4664855
• LogD (pH = 7.4): 1.4664859
• Log P: 1.4664859
• 摩尔折射率: 78.9338 cm^3
• 极化性: 29.801624 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.7
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3