4-(3-aminopiperidine-1-carbonyl)-6-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 470941
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(C(=O)N2CC(N)CCC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCCC(C1)N
• InChI: InChI=1S/C13H19N3O2/c1-2-11-6-9(7-12(17)15-11)13(18)16-5-3-4-10(14)8-16/h6-7,10H,2-5,8,14H2,1H3,(H,15,17)
• InChIKey: GMRWSPBEXQGCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-aminopiperidine-1-carbonyl)-6-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-(3-aminopiperidine-1-carbonyl)-6-ethyl-1H-pyridin-2-one
• 别名: 4-[(3-aminopiperidin-1-yl)carbonyl]-6-ethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.950706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.493705
• LogD (pH = 7.4): -2.490844
• Log P: -0.6544498
• 摩尔折射率: 71.1642 cm^3
• 极化性: 26.685081 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.7
• LOG S: -1.73
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 2