3-(3-fluorophenyl)-4-[2-(methylamino)pyridine-4-carbonyl]piperazin-2-one

• ChemBase编号: 774313
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: N1(C(=O)c2cc(ncc2)NC)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C17H17FN4O2/c1-19-14-10-12(5-6-20-14)17(24)22-8-7-21-16(23)15(22)11-3-2-4-13(18)9-11/h2-6,9-10,15H,7-8H2,1H3,(H,19,20)(H,21,23)
• InChIKey: BMIPOWUUPIMIHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-[2-(methylamino)pyridine-4-carbonyl]piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-[2-(methylamino)pyridine-4-carbonyl]piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[2-(methylamino)isonicotinoyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.9500885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8402029
• LogD (pH = 7.4): 0.9219668
• Log P: 0.9231246
• 摩尔折射率: 88.689 cm^3
• 极化性: 32.40049 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.05
• LOG S: -3.34
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3