methyl 4-[2-(methylamino)pyridine-4-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 457173
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)c1cc(ncc1)NC
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C13H18N4O3/c1-14-11-9-10(3-4-15-11)12(18)16-5-7-17(8-6-16)13(19)20-2/h3-4,9H,5-8H2,1-2H3,(H,14,15)
• InChIKey: JRVJGYPJTGJUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(methylamino)pyridine-4-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[2-(methylamino)pyridine-4-carbonyl]piperazine-1-carboxylate
• 别名: methyl 4-[2-(methylamino)isonicotinoyl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.27429587
• LogD (pH = 7.4): -0.18713523
• Log P: -0.18589348
• 摩尔折射率: 75.2251 cm^3
• 极化性: 27.543467 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: -0.74
• LOG S: -1.91
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4