4-[2-(methylamino)pyridine-4-carbonyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 753678
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C18H20N4O2/c1-13-3-5-15(6-4-13)22-10-9-21(12-17(22)23)18(24)14-7-8-20-16(11-14)19-2/h3-8,11H,9-10,12H2,1-2H3,(H,19,20)
• InChIKey: RWSXJTUJQAHZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylamino)pyridine-4-carbonyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(methylamino)pyridine-4-carbonyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[2-(methylamino)isonicotinoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1533756
• LogD (pH = 7.4): 1.2378498
• Log P: 1.2390492
• 摩尔折射率: 93.8302 cm^3
• 极化性: 34.443275 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.05
• LOG S: -2.46
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3