4-(5,6-dimethylpyridine-3-carbonyl)-3-ethylpiperazin-2-one

• ChemBase编号: 732656
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: N1(C(=O)c2cc(c(nc2)C)C)C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C14H19N3O2/c1-4-12-13(18)15-5-6-17(12)14(19)11-7-9(2)10(3)16-8-11/h7-8,12H,4-6H2,1-3H3,(H,15,18)
• InChIKey: BEHZUBZWUPPAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,6-dimethylpyridine-3-carbonyl)-3-ethylpiperazin-2-one
• IUPAC传统名: 4-(5,6-dimethylpyridine-3-carbonyl)-3-ethylpiperazin-2-one
• 别名: 4-[(5,6-dimethylpyridin-3-yl)carbonyl]-3-ethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.836463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4382831
• LogD (pH = 7.4): 0.51180595
• Log P: 0.5128358
• 摩尔折射率: 72.258 cm^3
• 极化性: 27.342287 Å^3
• 极化表面积: 62.3 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: 1
• Log P: -0.91
• LOG S: -1.64
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2