2,3-dimethoxy-N-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 576710
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: N1(C(=O)c2nsnc2)CC(CNC(=O)c2c(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C18H22N4O4S/c1-25-15-7-3-6-13(16(15)26-2)17(23)19-9-12-5-4-8-22(11-12)18(24)14-10-20-27-21-14/h3,6-7,10,12H,4-5,8-9,11H2,1-2H3,(H,19,23)
• InChIKey: XTTJCPAHSVICAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2,3-dimethoxy-N-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methyl}benzamide
• 别名: 2,3-dimethoxy-N-{[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.821177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1105539
• LogD (pH = 7.4): 1.1105539
• Log P: 1.110554
• 摩尔折射率: 102.4757 cm^3
• 极化性: 38.028206 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -3.79
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 4