N-[(6-hydroxypyrimidin-4-yl)methyl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 450134
• 分子式: C20H24N4O5
• 平均质量: 400.42836
• 单一同位素质量: 400.17466989
• SMILES: c1(C(=O)NCc2cc(ncn2)O)c(OC2CCN(C(=O)COC)CC2)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C20H24N4O5/c1-28-12-19(26)24-8-6-15(7-9-24)29-17-5-3-2-4-16(17)20(27)21-11-14-10-18(25)23-13-22-14/h2-5,10,13,15H,6-9,11-12H2,1H3,(H,21,27)(H,22,23,25)
• InChIKey: HRSGRNYDQNRUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-{[1-(methoxyacetyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 11.680657
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.14279489
• LogD (pH = 7.4): 0.14277422
• Log P: 0.1427967
• 摩尔折射率: 105.7211 cm^3
• 极化性: 40.074696 Å^3
• 极化表面积: 113.88 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: 7
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.62
• 极化表面积: 113.88 Å^2
• 可自由旋转的化学键: 7