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

• ChemBase编号: 400184
• 分子式: C17H25NO4S
• 平均质量: 339.4497
• 单一同位素质量: 339.15042929
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C17H25NO4S/c1-4-22-16(19)17(12-15-9-6-5-8-14(15)2)10-7-11-18(13-17)23(3,20)21/h5-6,8-9H,4,7,10-13H2,1-3H3
• InChIKey: MSHYVNVVKQWBTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.291631
• LogD (pH = 7.4): 2.291631
• Log P: 2.291631
• 摩尔折射率: 89.8441 cm^3
• 极化性: 35.87148 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -2.04
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3