4-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 461516
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)CCOC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C19H24N4O3/c1-25-9-6-18-20-11-15(12-21-18)13-22-7-8-23(19(24)14-22)16-4-3-5-17(10-16)26-2/h3-5,10-12H,6-9,13-14H2,1-2H3
• InChIKey: VOUWKONZKVHCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.527796
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8189591
• LogD (pH = 7.4): 0.9316766
• Log P: 0.9333207
• 摩尔折射率: 99.0142 cm^3
• 极化性: 37.99736 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.17
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7