3-(4-fluorophenyl)-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase编号: 375266
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H18FN5O/c21-16-6-4-15(5-7-16)18-20(27)23-9-10-26(18)13-14-11-24-19(25-12-14)17-3-1-2-8-22-17/h1-8,11-12,18H,9-10,13H2,(H,23,27)
• InChIKey: YSVSBBLXDAMYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.992562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2398596
• LogD (pH = 7.4): 2.3240502
• Log P: 2.3252404
• 摩尔折射率: 109.556 cm^3
• 极化性: 38.38086 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.32
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4