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

• ChemBase编号: 387526
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(nc(nc(c1)C)CC)N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)c1cc(C)nc(n1)CC
• InChI: InChI=1S/C21H27N3O2/c1-5-19-22-15(3)12-20(23-19)24-10-6-7-16(13-24)21(25)18-9-8-17(26-4)11-14(18)2/h8-9,11-12,16H,5-7,10,13H2,1-4H3
• InChIKey: VRRSYWQBNGKVQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.551216
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8823326
• LogD (pH = 7.4): 4.2115917
• Log P: 4.372319
• 摩尔折射率: 104.8566 cm^3
• 极化性: 39.29029 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.98
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5