4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

• ChemBase编号: 580122
• 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)c1ccc(OC2CCN(C(=O)COC)CC2)cc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1snnc1C
• InChI: InChI=1S/C19H24N4O4S/c1-13-17(28-22-21-13)11-20-19(25)14-3-5-15(6-4-14)27-16-7-9-23(10-8-16)18(24)12-26-2/h3-6,16H,7-12H2,1-2H3,(H,20,25)
• InChIKey: GSDRWLQWCVYDDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.749037
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5464891
• LogD (pH = 7.4): 0.54649013
• Log P: 0.54649013
• 摩尔折射率: 105.9582 cm^3
• 极化性: 39.965622 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.66
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 7