4-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 768058
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C1(=O)N(CCN(C1C)C(=O)Cc1ccc(cc1)CO)c1ccc(cc1)OC
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H24N2O4/c1-15-21(26)23(18-7-9-19(27-2)10-8-18)12-11-22(15)20(25)13-16-3-5-17(14-24)6-4-16/h3-10,15,24H,11-14H2,1-2H3
• InChIKey: UQMIUXZCQAIEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-{[4-(hydroxymethyl)phenyl]acetyl}-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.987083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4999732
• LogD (pH = 7.4): 1.4999732
• Log P: 1.4999732
• 摩尔折射率: 102.263 cm^3
• 极化性: 39.464127 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.03
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5