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

• ChemBase编号: 828406
• 分子式: C20H22F2N2O4S
• 平均质量: 424.4614864
• 单一同位素质量: 424.12683463
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1)c1cnccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1cccnc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H22F2N2O4S/c1-2-28-19(25)20(12-15-6-7-16(21)11-18(15)22)8-4-10-24(14-20)29(26,27)17-5-3-9-23-13-17/h3,5-7,9,11,13H,2,4,8,10,12,14H2,1H3
• InChIKey: ZNBGRBKHHIAGOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9604523
• LogD (pH = 7.4): 2.960467
• Log P: 2.960467
• 摩尔折射率: 103.2278 cm^3
• 极化性: 40.379463 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: 3.76
• LOG S: -3.05
• 极化表面积: 76.57 Å^2
• 可自由旋转的化学键: 4