1-[(4-fluorophenyl)methyl]-4-(6-methoxypyrimidin-4-yl)piperazin-2-one

• ChemBase编号: 776631
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: N1(c2cc(ncn2)OC)CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: COc1ncnc(c1)N1CCN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H17FN4O2/c1-23-15-8-14(18-11-19-15)20-6-7-21(16(22)10-20)9-12-2-4-13(17)5-3-12/h2-5,8,11H,6-7,9-10H2,1H3
• InChIKey: YQFBAFXVYFXRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-(6-methoxypyrimidin-4-yl)piperazin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-(6-methoxypyrimidin-4-yl)piperazin-2-one
• 别名: 1-(4-fluorobenzyl)-4-(6-methoxy-4-pyrimidinyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.464275
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9456077
• LogD (pH = 7.4): 2.0022922
• Log P: 2.003066
• 摩尔折射率: 84.8013 cm^3
• 极化性: 31.194672 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.59
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4