2-ethyl-4-[3-(2-methoxybenzoyl)piperidin-1-yl]-6-methylpyrimidine

• ChemBase编号: 335822
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nc(nc(c1)C)CC)N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: CCc1nc(cc(n1)C)N1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C20H25N3O2/c1-4-18-21-14(2)12-19(22-18)23-11-7-8-15(13-23)20(24)16-9-5-6-10-17(16)25-3/h5-6,9-10,12,15H,4,7-8,11,13H2,1-3H3
• InChIKey: QMIIRBDSGGIHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[3-(2-methoxybenzoyl)piperidin-1-yl]-6-methylpyrimidine
• IUPAC传统名: 2-ethyl-4-[3-(2-methoxybenzoyl)piperidin-1-yl]-6-methylpyrimidine
• 别名: [1-(2-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl](2-methoxyphenyl)methanone

理论计算性质

JChem

• 摩尔折射率: 99.8154 cm^3
• 极化性: 37.527443 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.796754
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3803558
• LogD (pH = 7.4): 3.7117524
• Log P: 3.8725126

Provided by Chembridge

• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.6