3-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 398512
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C21H27N3O3/c1-15-10-11-16(19(25)22(15)4)20(26)23-12-13-24(21(2,3)14-23)17-8-6-7-9-18(17)27-5/h6-11H,12-14H2,1-5H3
• InChIKey: XLEHQIJTGWFYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1,6-dimethylpyridin-2-one
• 别名: 3-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-1,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9477452
• LogD (pH = 7.4): 1.9479805
• Log P: 1.9479835
• 摩尔折射率: 108.5198 cm^3
• 极化性: 40.247368 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.71
• LOG S: -3.35
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3