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

• ChemBase编号: 672904
• 分子式: C17H25NO5S
• 平均质量: 355.4491
• 单一同位素质量: 355.14534391
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H25NO5S/c1-4-23-16(19)17(9-6-10-18(13-17)24(3,20)21)12-14-7-5-8-15(11-14)22-2/h5,7-8,11H,4,6,9-10,12-13H2,1-3H3
• InChIKey: DRIYOPNUYQKUNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6205384
• LogD (pH = 7.4): 1.6205384
• Log P: 1.6205384
• 摩尔折射率: 91.2661 cm^3
• 极化性: 36.648678 Å^3
• 极化表面积: 72.91 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: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -1.93
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 3