ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 771041
• 分子式: C18H24FNO3S
• 平均质量: 353.4514632
• 单一同位素质量: 353.14609285
• SMILES: C1(CN(C(=O)CSC)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)(Cc1ccccc1F)C(=O)OCC
• InChI: InChI=1S/C18H24FNO3S/c1-3-23-17(22)18(11-14-7-4-5-8-15(14)19)9-6-10-20(13-18)16(21)12-24-2/h4-5,7-8H,3,6,9-13H2,1-2H3
• InChIKey: GKJXIIAQFDXZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-[(methylthio)acetyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0394473
• LogD (pH = 7.4): 3.0394473
• Log P: 3.0394473
• 摩尔折射率: 93.8985 cm^3
• 极化性: 36.42088 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.31
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4