2-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-methoxybenzamide

• ChemBase编号: 772968
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1nc(C)cc(n1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H30N4O4/c1-15-13-16(2)26-22(25-15)7-10-24-23(29)20-14-19(30-4)5-6-21(20)31-18-8-11-27(12-9-18)17(3)28/h5-6,13-14,18H,7-12H2,1-4H3,(H,24,29)
• InChIKey: WGFFHTRAHDKEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-methoxybenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.722454
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7987519
• LogD (pH = 7.4): 0.7995039
• Log P: 0.7995137
• 摩尔折射率: 117.3518 cm^3
• 极化性: 44.76929 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: 0.32
• LOG S: -4.88
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6