4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-5-ethyl-2-methylpyrimidine

• ChemBase编号: 321825
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(N2CC(C(=O)c3cc(c(cc3)OC)OC)CCC2)nc(ncc1CC)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1nc(C)ncc1CC
• InChI: InChI=1S/C21H27N3O3/c1-5-15-12-22-14(2)23-21(15)24-10-6-7-17(13-24)20(25)16-8-9-18(26-3)19(11-16)27-4/h8-9,11-12,17H,5-7,10,13H2,1-4H3
• InChIKey: MWBXMBTWKYRAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-5-ethyl-2-methylpyrimidine
• IUPAC传统名: 4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-5-ethyl-2-methylpyrimidine
• 别名: (3,4-dimethoxyphenyl)[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.311497
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9412205
• LogD (pH = 7.4): 3.715119
• Log P: 3.7467766
• 摩尔折射率: 106.7024 cm^3
• 极化性: 40.05034 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.78
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6