methyl 4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazine-1-carboxylate

• ChemBase编号: 556127
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H22N2O3/c1-22-17(21)19-10-8-18(9-11-19)16(20)12-14-7-6-13-4-2-3-5-15(13)14/h2-5,14H,6-12H2,1H3
• InChIKey: JKRQUJQKVJJNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazine-1-carboxylate
• 别名: methyl 4-(2,3-dihydro-1H-inden-1-ylacetyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7259917
• LogD (pH = 7.4): 1.725992
• Log P: 1.725992
• 摩尔折射率: 83.3147 cm^3
• 极化性: 32.169323 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3