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

• ChemBase编号: 653977
• 分子式: C25H31NO3
• 平均质量: 393.51854
• 单一同位素质量: 393.23039386
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H31NO3/c1-2-28-24(27)25(14-17-29-23-10-4-3-5-11-23)12-15-26(16-13-25)22-18-20-8-6-7-9-21(20)19-22/h3-11,22H,2,12-19H2,1H3
• InChIKey: PKDTWZCVESEMIQ-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-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6293095
• LogD (pH = 7.4): 3.2665281
• Log P: 4.776828
• 摩尔折射率: 115.5257 cm^3
• 极化性: 45.228207 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.9
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6