3-(4-fluorophenyl)-4-[3-(pyridin-4-yl)propanoyl]piperazin-2-one

• ChemBase编号: 564932
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)C(=O)CCc1ccncc1
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)CCc1ccncc1
• InChI: InChI=1S/C18H18FN3O2/c19-15-4-2-14(3-5-15)17-18(24)21-11-12-22(17)16(23)6-1-13-7-9-20-10-8-13/h2-5,7-10,17H,1,6,11-12H2,(H,21,24)
• InChIKey: NHUNQWGPRNRXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-[3-(pyridin-4-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-[3-(pyridin-4-yl)propanoyl]piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-(3-pyridin-4-ylpropanoyl)piperazin-2-one

理论计算性质

JChem

• 极化性: 33.2818 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.096824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1640574
• LogD (pH = 7.4): 1.2788813
• Log P: 1.2806231
• 摩尔折射率: 86.8341 cm^3

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 0.23
• LOG S: -1.79