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

• ChemBase编号: 487082
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: c1(nnc(o1)C)C(NC(=O)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(c1nnc(o1)C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26N4O5/c1-12(20-23-22-13(2)28-20)21-19(26)17-11-16(27-4)5-6-18(17)29-15-7-9-24(10-8-15)14(3)25/h5-6,11-12,15H,7-10H2,1-4H3,(H,21,26)
• InChIKey: DMZQNMCWFCENNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.43085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.54317176
• LogD (pH = 7.4): -0.543172
• Log P: -0.54317164
• 摩尔折射率: 106.4816 cm^3
• 极化性: 39.977665 Å^3
• 极化表面积: 106.79 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: 7
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.61
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 6