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

• ChemBase编号: 660034
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C1(=O)N(CCN(C1C)Cc1cc(c(cc1)OCC)CO)c1ccc(cc1)OC
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C22H28N2O4/c1-4-28-21-10-5-17(13-18(21)15-25)14-23-11-12-24(22(26)16(23)2)19-6-8-20(27-3)9-7-19/h5-10,13,16,25H,4,11-12,14-15H2,1-3H3
• InChIKey: MUBUFEJPHHMQDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8484612
• LogD (pH = 7.4): 2.3501296
• Log P: 2.3623488
• 摩尔折射率: 109.0943 cm^3
• 极化性: 42.292187 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.88
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7