ethyl 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 583915
• 分子式: C25H31NO2
• 平均质量: 377.51914
• 单一同位素质量: 377.23547924
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1Cc2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C25H31NO2/c1-2-28-24(27)25(13-12-20-8-4-3-5-9-20)14-16-26(17-15-25)23-18-21-10-6-7-11-22(21)19-23/h3-11,23H,2,12-19H2,1H3
• InChIKey: MIQWOBPKAJPKOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2391622
• LogD (pH = 7.4): 3.8154347
• Log P: 5.4577274
• 摩尔折射率: 114.0331 cm^3
• 极化性: 44.572544 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.96
• LOG S: -5.68
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5