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

• ChemBase编号: 742267
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(c2cc(ncn2)OC)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)c1ncnc(c1)OC
• InChI: InChI=1S/C17H20N4O3/c1-23-14-5-3-13(4-6-14)10-21-8-7-20(11-17(21)22)15-9-16(24-2)19-12-18-15/h3-6,9,12H,7-8,10-11H2,1-2H3
• InChIKey: QXRQASQTTGOFJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.464275
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6452345
• LogD (pH = 7.4): 1.701919
• Log P: 1.7026929
• 摩尔折射率: 91.0481 cm^3
• 极化性: 34.0158 Å^3
• 极化表面积: 67.79 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: 2.21
• LOG S: -3.48
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5