3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]-1,5,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 774136
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C21H25N3O4/c1-14-13-17(19(25)22(3)15(14)2)21(27)24-11-9-23(10-12-24)20(26)16-7-5-6-8-18(16)28-4/h5-8,13H,9-12H2,1-4H3
• InChIKey: NSZLSVJLYGGMSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]-1,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
• 别名: 3-{[4-(2-methoxybenzoyl)-1-piperazinyl]carbonyl}-1,5,6-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): 0.6841411
• LogD (pH = 7.4): 0.68414164
• Log P: 0.68414164
• 摩尔折射率: 108.188 cm^3
• 极化性: 40.12101 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.59
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3