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

• ChemBase编号: 384096
• 分子式: C21H26N2O5S
• 平均质量: 418.50654
• 单一同位素质量: 418.15624294
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)c1cnccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cccnc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H26N2O5S/c1-3-28-20(24)21(15-17-6-8-18(27-2)9-7-17)10-13-23(14-11-21)29(25,26)19-5-4-12-22-16-19/h4-9,12,16H,3,10-11,13-15H2,1-2H3
• InChIKey: ZYNJHEHHDDNFJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3614697
• LogD (pH = 7.4): 2.3614845
• Log P: 2.3614845
• 摩尔折射率: 109.4122 cm^3
• 极化性: 43.456284 Å^3
• 极化表面积: 85.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.07
• 极化表面积: 85.8 Å^2
• 可自由旋转的化学键: 4