N-(1-methyl-1H-imidazol-2-yl)-4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}benzamide

• ChemBase编号: 771316
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(NC(=O)c2ccc(CN3CCC(Oc4ncccn4)CC3)cc2)n(ccn1)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCC(CC1)Oc1ncccn1)Nc1nccn1C
• InChI: InChI=1S/C21H24N6O2/c1-26-14-11-22-20(26)25-19(28)17-5-3-16(4-6-17)15-27-12-7-18(8-13-27)29-21-23-9-2-10-24-21/h2-6,9-11,14,18H,7-8,12-13,15H2,1H3,(H,22,25,28)
• InChIKey: FATNHWXYKVLIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-imidazol-2-yl)-4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(1-methylimidazol-2-yl)-4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}benzamide
• 别名: N-(1-methyl-1H-imidazol-2-yl)-4-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.3611765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16613
• LogD (pH = 7.4): 1.5871521
• Log P: 2.2034702
• 摩尔折射率: 112.0535 cm^3
• 极化性: 41.85672 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.51
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6