N-[(4-acetamidophenyl)methyl]-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide

• ChemBase编号: 829507
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(ncccn1)OC1CCN(CC(=O)NCc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)Oc1ncccn1)NCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H25N5O3/c1-15(26)24-17-5-3-16(4-6-17)13-23-19(27)14-25-11-7-18(8-12-25)28-20-21-9-2-10-22-20/h2-6,9-10,18H,7-8,11-14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: RJGBPRCGJWCTOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-acetamidophenyl)methyl]-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide
• IUPAC传统名: N-[(4-acetamidophenyl)methyl]-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide
• 别名: N-[4-(acetylamino)benzyl]-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.205628
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.86832124
• LogD (pH = 7.4): 0.3563397
• Log P: 0.45455658
• 摩尔折射率: 106.8617 cm^3
• 极化性: 40.450005 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 0.87
• LOG S: -2.73
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7