3-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 754508
• 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(cc1C)C)C)C(=O)N1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C21H27N3O3/c1-14-12-15(2)22(4)20(25)19(14)21(26)24-11-10-23(13-16(24)3)17-8-6-7-9-18(17)27-5/h6-9,12,16H,10-11,13H2,1-5H3
• InChIKey: JVYFZHDGGBNWCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9104091
• LogD (pH = 7.4): 1.9107636
• Log P: 1.9107682
• 摩尔折射率: 108.1636 cm^3
• 极化性: 40.24763 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: 1.76
• LOG S: -3.4
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3