5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 424574
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(C(=O)N2CC(N(CC2)C(C)C)CC)cn(c(=O)cc1)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C16H25N3O2/c1-5-14-11-18(8-9-19(14)12(2)3)16(21)13-6-7-15(20)17(4)10-13/h6-7,10,12,14H,5,8-9,11H2,1-4H3
• InChIKey: SKOPAUXXMJBFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-1-methylpyridin-2-one
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7324814
• LogD (pH = 7.4): 0.041340474
• Log P: 0.87560135
• 摩尔折射率: 84.7171 cm^3
• 极化性: 32.202335 Å^3
• 极化表面积: 43.86 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: 0.67
• LOG S: -1.9
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3