methyl 5-[4-(4-methoxybenzoyl)piperazin-1-yl]-5-oxopentanoate

• ChemBase编号: 365442
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C(=O)(N1CCN(C(=O)CCCC(=O)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)CCCC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C18H24N2O5/c1-24-15-8-6-14(7-9-15)18(23)20-12-10-19(11-13-20)16(21)4-3-5-17(22)25-2/h6-9H,3-5,10-13H2,1-2H3
• InChIKey: GBTVLIRFRAAOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-(4-methoxybenzoyl)piperazin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[4-(4-methoxybenzoyl)piperazin-1-yl]-5-oxopentanoate
• 别名: methyl 5-[4-(4-methoxybenzoyl)-1-piperazinyl]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.60290617
• LogD (pH = 7.4): 0.60290635
• Log P: 0.60290635
• 摩尔折射率: 91.9777 cm^3
• 极化性: 35.398212 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: 0.74
• LOG S: -2.37
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7