ethyl 4-[(2-chlorophenyl)methyl]-1-(pyridine-3-sulfonyl)piperidine-4-carboxylate

• ChemBase编号: 465688
• 分子式: C20H23ClN2O4S
• 平均质量: 422.92562
• 单一同位素质量: 422.10670591
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1)c1cnccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cccnc1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H23ClN2O4S/c1-2-27-19(24)20(14-16-6-3-4-8-18(16)21)9-12-23(13-10-20)28(25,26)17-7-5-11-22-15-17/h3-8,11,15H,2,9-10,12-14H2,1H3
• InChIKey: AICWAQMUYGPVRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-(pyridine-3-sulfonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-(pyridine-3-sulfonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-(3-pyridinylsulfonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1231856
• LogD (pH = 7.4): 3.1232004
• Log P: 3.1232007
• 摩尔折射率: 107.7538 cm^3
• 极化性: 42.82236 Å^3
• 极化表面积: 76.57 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: 3.37
• LOG S: -2.72
• 极化表面积: 76.57 Å^2
• 可自由旋转的化学键: 4