methyl 5-[4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-5-oxopentanoate

• ChemBase编号: 786298
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(=O)CN(C(=O)CCCC(=O)OC)CC1C)c1cc(OC)ccc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CC(C)N(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C18H24N2O5/c1-13-11-19(16(21)8-5-9-18(23)25-3)12-17(22)20(13)14-6-4-7-15(10-14)24-2/h4,6-7,10,13H,5,8-9,11-12H2,1-3H3
• InChIKey: RFCUIGNMSOPJSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[4-(3-methoxyphenyl)-3-methyl-5-oxopiperazin-1-yl]-5-oxopentanoate
• 别名: methyl 5-[4-(3-methoxyphenyl)-3-methyl-5-oxo-1-piperazinyl]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.275404
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6961193
• LogD (pH = 7.4): 0.69611937
• Log P: 0.69611937
• 摩尔折射率: 90.9135 cm^3
• 极化性: 35.596508 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 3.19
• LOG S: -2.13
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5