ethyl 1-(ethanesulfonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 621821
• 分子式: C18H27NO4S
• 平均质量: 353.47628
• 单一同位素质量: 353.16607935
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1)CC
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)CC)Cc1ccccc1C
• InChI: InChI=1S/C18H27NO4S/c1-4-23-17(20)18(13-16-10-7-6-9-15(16)3)11-8-12-19(14-18)24(21,22)5-2/h6-7,9-10H,4-5,8,11-14H2,1-3H3
• InChIKey: QDGQQVKEGSTPRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(ethanesulfonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(ethanesulfonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(ethylsulfonyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8006282
• LogD (pH = 7.4): 2.8006282
• Log P: 2.8006282
• 摩尔折射率: 94.7165 cm^3
• 极化性: 37.708286 Å^3
• 极化表面积: 63.68 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: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -2.46
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3