4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine

• ChemBase编号: 627840
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(=O)N2CCC(c3nc(on3)C)CC2)scc2c1CCCC2
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C17H21N3O2S/c1-11-18-16(19-22-11)12-6-8-20(9-7-12)17(21)15-14-5-3-2-4-13(14)10-23-15/h10,12H,2-9H2,1H3
• InChIKey: DGOUKWTVWVXQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine
• IUPAC传统名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine
• 别名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2612867
• LogD (pH = 7.4): 3.2612867
• Log P: 3.2612867
• 摩尔折射率: 90.7793 cm^3
• 极化性: 33.305286 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.73
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2