5-ethyl-2-[3-(2-methoxybenzoyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 689593
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(N2CC(C(=O)c3c(OC)cccc3)CCC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C19H23N3O2/c1-3-14-11-20-19(21-12-14)22-10-6-7-15(13-22)18(23)16-8-4-5-9-17(16)24-2/h4-5,8-9,11-12,15H,3,6-7,10,13H2,1-2H3
• InChIKey: YBEYLKHGWPUMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-[3-(2-methoxybenzoyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 5-ethyl-2-[3-(2-methoxybenzoyl)piperidin-1-yl]pyrimidine
• 别名: [1-(5-ethylpyrimidin-2-yl)piperidin-3-yl](2-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.779415
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6189685
• LogD (pH = 7.4): 3.6201265
• Log P: 3.6201413
• 摩尔折射率: 95.2473 cm^3
• 极化性: 35.768356 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: 4.2
• LOG S: -5.16
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5