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

• ChemBase编号: 615358
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: n1c(cc(o1)C)CNC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C20H25N3O5/c1-14-11-16(22-28-14)12-21-20(25)15-3-5-17(6-4-15)27-18-7-9-23(10-8-18)19(24)13-26-2/h3-6,11,18H,7-10,12-13H2,1-2H3,(H,21,25)
• InChIKey: RBXJVVQEIZAPBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.771152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33952013
• LogD (pH = 7.4): 0.33952153
• Log P: 0.33952156
• 摩尔折射率: 103.3541 cm^3
• 极化性: 38.995987 Å^3
• 极化表面积: 93.9 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: 1.06
• LOG S: -2.93
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7