ethyl 3-[(2-methylphenyl)methyl]-1-(oxan-4-yl)piperidine-3-carboxylate

• ChemBase编号: 527262
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: C1(C(=O)OCC)(CN(C2CCOCC2)CCC1)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCOCC1)Cc1ccccc1C
• InChI: InChI=1S/C21H31NO3/c1-3-25-20(23)21(15-18-8-5-4-7-17(18)2)11-6-12-22(16-21)19-9-13-24-14-10-19/h4-5,7-8,19H,3,6,9-16H2,1-2H3
• InChIKey: QRQNSRJIUXGAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-(oxan-4-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-(oxan-4-yl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10824237
• LogD (pH = 7.4): 1.252599
• Log P: 3.530884
• 摩尔折射率: 100.4474 cm^3
• 极化性: 39.400658 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -2.4
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4