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

• ChemBase编号: 564385
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: n1c(noc1C)CNC(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C20H26N4O5/c1-14-22-18(23-29-14)13-21-20(26)15-3-5-16(6-4-15)28-17-7-10-24(11-8-17)19(25)9-12-27-2/h3-6,17H,7-13H2,1-2H3,(H,21,26)
• InChIKey: LLRXPNZMBVOCDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.63285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.323489
• LogD (pH = 7.4): 0.3234892
• Log P: 0.32348922
• 摩尔折射率: 106.5515 cm^3
• 极化性: 39.99147 Å^3
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.57
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 8