N-(3,5-dimethoxyphenyl)-2-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]acetamide

• ChemBase编号: 336203
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(CC(c2cc(ncn2)O)CCC1)CC(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CN2CCCC(C2)c2ncnc(c2)O)cc(c1)OC
• InChI: InChI=1S/C19H24N4O4/c1-26-15-6-14(7-16(8-15)27-2)22-19(25)11-23-5-3-4-13(10-23)17-9-18(24)21-12-20-17/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,25)(H,20,21,24)
• InChIKey: ASYBUDKYDNVNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-2-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-2-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]acetamide
• 别名: N-(3,5-dimethoxyphenyl)-2-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.261581
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8104652
• LogD (pH = 7.4): 1.6748787
• Log P: 1.7114738
• 摩尔折射率: 102.4688 cm^3
• 极化性: 38.613792 Å^3
• 极化表面积: 96.81 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: 2
• Log P: 2.33
• LOG S: -3.91
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 6