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

• ChemBase编号: 413867
• 分子式: C19H24N4O4S
• 平均质量: 404.48326
• 单一同位素质量: 404.15182627
• SMILES: c1(C(=O)NCc2c(nns2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1snnc1C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H24N4O4S/c1-12-18(28-22-21-12)11-20-19(25)16-10-15(26-3)4-5-17(16)27-14-6-8-23(9-7-14)13(2)24/h4-5,10,14H,6-9,11H2,1-3H3,(H,20,25)
• InChIKey: FLQGALFYYRROLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.435683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5629394
• LogD (pH = 7.4): 0.56294006
• Log P: 0.5629404
• 摩尔折射率: 105.968 cm^3
• 极化性: 39.95203 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: 1.26
• LOG S: -3.23
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6