4-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 549679
• 分子式: C12H19N3O2
• 平均质量: 237.29816
• 单一同位素质量: 237.14772686
• SMILES: n1c(noc1C1(CCNCC1)C)C1COCC1
• Canonical SMILES: CC1(CCNCC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H19N3O2/c1-12(3-5-13-6-4-12)11-14-10(15-17-11)9-2-7-16-8-9/h9,13H,2-8H2,1H3
• InChIKey: GJJMTLMTEWDERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 4-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 4-methyl-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: 1
• LogD (pH = 5.5): -2.163003
• LogD (pH = 7.4): -1.1417677
• Log P: 1.1497358
• 摩尔折射率: 64.6675 cm^3
• 极化性: 24.488987 Å^3
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -0.17
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 2