4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

• ChemBase编号: 483417
• 分子式: C19H24N4O4S
• 平均质量: 404.48326
• 单一同位素质量: 404.15182627
• SMILES: n1nc(c(s1)CNC(=O)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1snnc1C
• InChI: InChI=1S/C19H24N4O4S/c1-12-18(28-22-21-12)11-20-19(25)14-4-5-16(17(10-14)26-3)27-15-6-8-23(9-7-15)13(2)24/h4-5,10,15H,6-9,11H2,1-3H3,(H,20,25)
• InChIKey: FIUILSAZQSXYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
• 别名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.395797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.56293935
• LogD (pH = 7.4): 0.56294036
• Log P: 0.5629404
• 摩尔折射率: 105.968 cm^3
• 极化性: 39.951748 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: 1.47
• LOG S: -3.4
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6