1,4,6-trimethyl-3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 476266
• 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)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C21H27N3O3/c1-16-15-17(2)22(3)20(25)19(16)21(26)24-11-9-23(10-12-24)13-14-27-18-7-5-4-6-8-18/h4-8,15H,9-14H2,1-3H3
• InChIKey: JQUUUUBYZUJKDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12582529
• LogD (pH = 7.4): 1.3155942
• Log P: 1.4047937
• 摩尔折射率: 107.3353 cm^3
• 极化性: 40.63229 Å^3
• 极化表面积: 53.09 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: 1.76
• LOG S: -3.4
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5