1-[(3-fluorophenyl)methyl]-4-(6-methyl-2-phenylpyrimidin-4-yl)piperazin-2-one

• ChemBase编号: 665443
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: n1c(N2CC(=O)N(Cc3cc(F)ccc3)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H21FN4O/c1-16-12-20(25-22(24-16)18-7-3-2-4-8-18)26-10-11-27(21(28)15-26)14-17-6-5-9-19(23)13-17/h2-9,12-13H,10-11,14-15H2,1H3
• InChIKey: NCYWDUGNYJVYBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-(6-methyl-2-phenylpyrimidin-4-yl)piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-(6-methyl-2-phenylpyrimidin-4-yl)piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-(6-methyl-2-phenyl-4-pyrimidinyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.464296
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6379993
• LogD (pH = 7.4): 4.3091307
• Log P: 4.330296
• 摩尔折射率: 118.0272 cm^3
• 极化性: 40.638527 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.82
• LOG S: -4.35
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4