1-methyl-4-[(5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 764372
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)c2c(cs1)OCCO2
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1scc2c1OCCO2
• InChI: InChI=1S/C15H19N3O3S/c1-18-4-2-10(3-5-18)8-12-16-15(21-17-12)14-13-11(9-22-14)19-6-7-20-13/h9-10H,2-8H2,1H3
• InChIKey: APHGQBCVOAVSBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-methyl-4-[(5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 4-{[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1230334
• LogD (pH = 7.4): 0.5860634
• Log P: 2.0466099
• 摩尔折射率: 94.5488 cm^3
• 极化性: 32.356655 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.38
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 3