4-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 768139
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)CN(Cc2nc(ncc2)CC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1ccnc(n1)CC
• InChI: InChI=1S/C18H22N4O2/c1-3-17-19-8-7-14(20-17)12-21-9-10-22(18(23)13-21)15-5-4-6-16(11-15)24-2/h4-8,11H,3,9-10,12-13H2,1-2H3
• InChIKey: UIGLAUUATLINPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methoxyphenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 17.526176
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7479652
• LogD (pH = 7.4): 1.7797697
• Log P: 1.7801906
• 摩尔折射率: 91.9661 cm^3
• 极化性: 35.456043 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.4
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5