4-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 832089
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)Cc1cnc(N(C)C)cc1
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H21FN4O/c1-22(2)16-8-3-13(11-21-16)12-23-10-9-20-18(24)17(23)14-4-6-15(19)7-5-14/h3-8,11,17H,9-10,12H2,1-2H3,(H,20,24)
• InChIKey: FBSNUIDDQJBEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(4-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.017875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9281306
• LogD (pH = 7.4): 2.197291
• Log P: 2.2017946
• 摩尔折射率: 92.5947 cm^3
• 极化性: 34.711323 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.22
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4