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

• ChemBase编号: 433503
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(ncccn1)OC1CCN(CC(=O)Nc2cc(cc(c2)OC)OC)CC1
• Canonical SMILES: COc1cc(NC(=O)CN2CCC(CC2)Oc2ncccn2)cc(c1)OC
• InChI: InChI=1S/C19H24N4O4/c1-25-16-10-14(11-17(12-16)26-2)22-18(24)13-23-8-4-15(5-9-23)27-19-20-6-3-7-21-19/h3,6-7,10-12,15H,4-5,8-9,13H2,1-2H3,(H,22,24)
• InChIKey: VKUNRMOGGQJYOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.83134
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.33938283
• LogD (pH = 7.4): 1.1620725
• Log P: 1.194599
• 摩尔折射率: 101.8709 cm^3
• 极化性: 38.767433 Å^3
• 极化表面积: 85.81 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: 1
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 7