4-(2,6-dimethoxypyridine-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 364341
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O4/c1-13-5-7-15(8-6-13)23-11-14(2)22(12-18(23)24)20(25)16-9-10-17(26-3)21-19(16)27-4/h5-10,14H,11-12H2,1-4H3
• InChIKey: CMDAROCDSGPCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethoxypyridine-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2,6-dimethoxypyridine-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.28325
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.461958
• LogD (pH = 7.4): 2.461961
• Log P: 2.461961
• 摩尔折射率: 101.2951 cm^3
• 极化性: 38.369984 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.45
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4