N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 618366
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: C(=O)(c1nsnc1)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1nsnc1)C1CCN(CC1)C
• InChI: InChI=1S/C13H22N4O2S/c1-16-7-4-11(5-8-16)17(6-3-9-19-2)13(18)12-10-14-20-15-12/h10-11H,3-9H2,1-2H3
• InChIKey: WDVSGPRGCABFJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Log P: 0.07933056
• 摩尔折射率: 80.694 cm^3
• 极化性: 30.089575 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.641247
• LogD (pH = 7.4): -0.86966395

Provided by Chembridge

• Log P: 1.04
• LOG S: -2.27
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0