N-tert-butyl-5-chloro-2-{[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 548193
• 分子式: C21H27ClN4O2
• 平均质量: 402.91768
• 单一同位素质量: 402.1822538
• SMILES: c1(C(=O)NC(C)(C)C)c(OC2CCN(c3cc(ncn3)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC(C)(C)C)OC1CCN(CC1)c1ncnc(c1)C
• InChI: InChI=1S/C21H27ClN4O2/c1-14-11-19(24-13-23-14)26-9-7-16(8-10-26)28-18-6-5-15(22)12-17(18)20(27)25-21(2,3)4/h5-6,11-13,16H,7-10H2,1-4H3,(H,25,27)
• InChIKey: VLVRCZPOSSBBLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-5-chloro-2-{[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-tert-butyl-5-chloro-2-{[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]oxy}benzamide
• 别名: N-(tert-butyl)-5-chloro-2-{[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.936643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6870327
• LogD (pH = 7.4): 3.2525425
• Log P: 3.268139
• 摩尔折射率: 112.6256 cm^3
• 极化性: 42.266567 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.08
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5