4-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1λ6-thiane-1,1-dione

• ChemBase编号: 720109
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: S1(=O)(=O)CCC(c2nc(no2)CC2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H27N3O3S/c1-2-7-19-8-3-13(4-9-19)12-15-17-16(22-18-15)14-5-10-23(20,21)11-6-14/h13-14H,2-12H2,1H3
• InChIKey: QMLHPPMUPGJNNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1λ^6-thiane-1,1-dione
• 别名: 4-{[5-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1753738
• LogD (pH = 7.4): -0.729639
• Log P: 1.2814238
• 摩尔折射率: 91.4184 cm^3
• 极化性: 35.424076 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.48
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5