3-(3-fluorophenyl)-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-2-one

• ChemBase编号: 487253
• 分子式: C20H16FN5O2
• 平均质量: 377.3717432
• 单一同位素质量: 377.128803
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H16FN5O2/c21-16-5-1-3-13(9-16)17-19(27)23-7-8-26(17)20(28)15-11-24-18(25-12-15)14-4-2-6-22-10-14/h1-6,9-12,17H,7-8H2,(H,23,27)
• InChIKey: JWBQDNXRIMKEKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.752966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2466809
• LogD (pH = 7.4): 1.2548852
• Log P: 1.2549928
• 摩尔折射率: 110.2571 cm^3
• 极化性: 37.885693 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.6
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 3