4-[2-(4-fluorophenoxymethyl)-4-hydroxypyrimidine-5-carbonyl]-3-methylpiperazin-2-one

• ChemBase编号: 629026
• 分子式: C17H17FN4O4
• 平均质量: 360.3396832
• 单一同位素质量: 360.12338326
• SMILES: C(=O)(N1C(C(=O)NCC1)C)c1c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: O=C1NCCN(C1C)C(=O)c1cnc(nc1O)COc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN4O4/c1-10-15(23)19-6-7-22(10)17(25)13-8-20-14(21-16(13)24)9-26-12-4-2-11(18)3-5-12/h2-5,8,10H,6-7,9H2,1H3,(H,19,23)(H,20,21,24)
• InChIKey: FCNOFIRXLOEZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenoxymethyl)-4-hydroxypyrimidine-5-carbonyl]-3-methylpiperazin-2-one
• IUPAC传统名: 4-[2-(4-fluorophenoxymethyl)-4-hydroxypyrimidine-5-carbonyl]-3-methylpiperazin-2-one
• 别名: 4-({2-[(4-fluorophenoxy)methyl]-4-hydroxypyrimidin-5-yl}carbonyl)-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.55353
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7544236
• LogD (pH = 7.4): 1.7541313
• Log P: 1.7544276
• 摩尔折射率: 90.0198 cm^3
• 极化性: 33.617764 Å^3
• 极化表面积: 104.65 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: 6
• 质子供体: 2
• Log P: -1.23
• LOG S: -2.09
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 4