ethyl 1-(dimethylsulfamoyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 496650
• 分子式: C16H30N2O5S
• 平均质量: 362.4848
• 单一同位素质量: 362.18754307
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)N(C)C)CC1CCCCO1
• InChI: InChI=1S/C16H30N2O5S/c1-4-22-15(19)16(13-14-7-5-6-12-23-14)8-10-18(11-9-16)24(20,21)17(2)3/h14H,4-13H2,1-3H3
• InChIKey: IHHOTPBFIHZQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(dimethylsulfamoyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(dimethylsulfamoyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(dimethylamino)sulfonyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5963757
• LogD (pH = 7.4): 0.596377
• Log P: 0.5963771
• 摩尔折射率: 91.9221 cm^3
• 极化性: 37.107243 Å^3
• 极化表面积: 76.15 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: 7
• 质子供体: 0
• Log P: 0.93
• LOG S: -3.82
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3