ethyl 1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 665032
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C1(CN(C2Cc3c(C2)cccc3)CCC1)(C(=O)OCC)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C1Cc2c(C1)cccc2)C(=O)OCC
• InChI: InChI=1S/C20H29NO3/c1-3-24-19(22)20(10-12-23-2)9-6-11-21(15-20)18-13-16-7-4-5-8-17(16)14-18/h4-5,7-8,18H,3,6,9-15H2,1-2H3
• InChIKey: OTCLXHMQQYILQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.160204
• LogD (pH = 7.4): 1.0690624
• Log P: 3.2417104
• 摩尔折射率: 95.863 cm^3
• 极化性: 37.47884 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -2.97
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4