ethyl 1-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 349599
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C1(C(=O)OCC)(CCN(Cc2c(ccc(c2)C)C)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cc(C)ccc1C)C(=O)OCC
• InChI: InChI=1S/C20H31NO3/c1-5-24-19(22)20(10-13-23-4)8-11-21(12-9-20)15-18-14-16(2)6-7-17(18)3/h6-7,14H,5,8-13,15H2,1-4H3
• InChIKey: GKKZGPUSVMMTJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2,5-dimethylbenzyl)-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7132103
• LogD (pH = 7.4): 2.4243793
• Log P: 3.7243288
• 摩尔折射率: 98.3646 cm^3
• 极化性: 38.20838 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: 3.8
• LOG S: -2.9
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5