4-(6-ethylpyrimidin-4-yl)-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 672608
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(c2cc(ncn2)CC)CC(=O)N(CC1)CCc1ccccc1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C18H22N4O/c1-2-16-12-17(20-14-19-16)22-11-10-21(18(23)13-22)9-8-15-6-4-3-5-7-15/h3-7,12,14H,2,8-11,13H2,1H3
• InChIKey: SQONCZNHHFKSLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-ethylpyrimidin-4-yl)-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-(6-ethylpyrimidin-4-yl)-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-(6-ethylpyrimidin-4-yl)-1-(2-phenylethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.508465
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1347694
• LogD (pH = 7.4): 2.5355103
• Log P: 2.544145
• 摩尔折射率: 91.7816 cm^3
• 极化性: 34.39992 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.11
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5