5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 841346
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)c(=O)cc([nH]c1)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C20H25N3O3/c1-14-11-17(24)15(12-21-14)19(25)22-9-10-23(20(2,3)13-22)16-7-5-6-8-18(16)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,24)
• InChIKey: JNPJAVQXKXHUCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-2-methyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.123135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.980959
• LogD (pH = 7.4): 1.9811864
• Log P: 1.9811972
• 摩尔折射率: 103.1942 cm^3
• 极化性: 38.407654 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.6
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3