ethyl 2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]acetate

• ChemBase编号: 407997
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(c2c(OC)cccc2)CC(N(CC(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)CN1CCN(CC1C)c1ccccc1OC
• InChI: InChI=1S/C16H24N2O3/c1-4-21-16(19)12-17-9-10-18(11-13(17)2)14-7-5-6-8-15(14)20-3/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: RDAJHMKQVKLBAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]acetate
• IUPAC传统名: ethyl 2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]acetate
• 别名: ethyl [4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8104557
• LogD (pH = 7.4): 2.1610641
• Log P: 2.1679983
• 摩尔折射率: 83.021 cm^3
• 极化性: 32.124218 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.02
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6