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

• ChemBase编号: 614262
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H31N3O2/c1-2-26-21(25)23-12-10-22(11-13-23)19-8-5-9-24(16-19)20-14-17-6-3-4-7-18(17)15-20/h3-4,6-7,19-20H,2,5,8-16H2,1H3
• InChIKey: XDJJNRZKZAMOID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.62414825
• LogD (pH = 7.4): 0.47877753
• Log P: 2.8372815
• 摩尔折射率: 104.2593 cm^3
• 极化性: 40.56352 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.43
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2