ethyl 1-(2,4-dimethylbenzenesulfonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 399547
• 分子式: C22H33NO5S
• 平均质量: 423.56612
• 单一同位素质量: 423.20794416
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)c1c(cc(cc1)C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(cc1C)C)CC1CCCCO1
• InChI: InChI=1S/C22H33NO5S/c1-4-27-21(24)22(16-19-7-5-6-14-28-19)10-12-23(13-11-22)29(25,26)20-9-8-17(2)15-18(20)3/h8-9,15,19H,4-7,10-14,16H2,1-3H3
• InChIKey: SNASIBOVFYUCJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7464483
• LogD (pH = 7.4): 3.7464483
• Log P: 3.7464483
• 摩尔折射率: 113.5854 cm^3
• 极化性: 44.935722 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: 4.17
• LOG S: -4.41
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4