2-(3-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 849577
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(c2c(OC)cccc2)CC(N(Cc2cc(OCC(=O)N)ccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C21H27N3O3/c1-16-13-24(19-8-3-4-9-20(19)26-2)11-10-23(16)14-17-6-5-7-18(12-17)27-15-21(22)25/h3-9,12,16H,10-11,13-15H2,1-2H3,(H2,22,25)
• InChIKey: FWCWKZGPUCUFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.412362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.266886
• LogD (pH = 7.4): 1.9652016
• Log P: 2.4251556
• 摩尔折射率: 106.4013 cm^3
• 极化性: 40.991512 Å^3
• 极化表面积: 68.03 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.9
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 7