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

• ChemBase编号: 532611
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: n1c(noc1C)CNC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C19H24N4O5/c1-13-21-17(22-28-13)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: YUPGVXDPNFBWBD-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-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: 4-{[1-(methoxyacetyl)piperidin-4-yl]oxy}-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.632847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13270873
• LogD (pH = 7.4): 0.13270883
• Log P: 0.13270886
• 摩尔折射率: 101.8521 cm^3
• 极化性: 38.163742 Å^3
• 极化表面积: 106.79 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.64
• 极化表面积: 106.79 Å^2