4-(2,6-dimethoxypyridine-3-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 334111
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C17H25N3O4/c1-11(2)10-19-8-9-20(12(3)16(19)21)17(22)13-6-7-14(23-4)18-15(13)24-5/h6-7,11-12H,8-10H2,1-5H3
• InChIKey: OAXHPEXZCXSPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethoxypyridine-3-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-(2,6-dimethoxypyridine-3-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.625845
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6870706
• LogD (pH = 7.4): 1.6870736
• Log P: 1.6870736
• 摩尔折射率: 90.2956 cm^3
• 极化性: 34.41526 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.48
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5