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

• ChemBase编号: 452651
• 分子式: C18H28N2O5S
• 平均质量: 384.49032
• 单一同位素质量: 384.17189301
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)N(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H28N2O5S/c1-5-25-17(21)18(13-15-8-6-9-16(12-15)24-4)10-7-11-20(14-18)26(22,23)19(2)3/h6,8-9,12H,5,7,10-11,13-14H2,1-4H3
• InChIKey: HYBAYOCRYZJDML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6118348
• LogD (pH = 7.4): 1.6118361
• Log P: 1.6118361
• 摩尔折射率: 99.8342 cm^3
• 极化性: 40.01202 Å^3
• 极化表面积: 76.15 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: 7
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.42
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3