3-methyl-4-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 774707
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(C(=O)N(CC1)CC(C)C)C)C(=O)CCn1c(=O)cccc1C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)CCn1c(C)cccc1=O)C
• InChI: InChI=1S/C18H27N3O3/c1-13(2)12-19-10-11-21(15(4)18(19)24)17(23)8-9-20-14(3)6-5-7-16(20)22/h5-7,13,15H,8-12H2,1-4H3
• InChIKey: OJUKEDIRQUJAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-methyl-4-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5579515
• LogD (pH = 7.4): 0.55795157
• Log P: 0.55795157
• 摩尔折射率: 95.13 cm^3
• 极化性: 35.584007 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.54
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5