ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(methylsulfanyl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 616292
• 分子式: C18H24FNO3S
• 平均质量: 353.4514632
• 单一同位素质量: 353.14609285
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)(Cc1cccc(c1)F)C(=O)OCC
• InChI: InChI=1S/C18H24FNO3S/c1-3-23-17(22)18(12-14-5-4-6-15(19)11-14)7-9-20(10-8-18)16(21)13-24-2/h4-6,11H,3,7-10,12-13H2,1-2H3
• InChIKey: UCWWLPAXTRFJJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(methylsulfanyl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(methylsulfanyl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-[(methylthio)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.88354
• LogD (pH = 7.4): 2.88354
• Log P: 2.88354
• 摩尔折射率: 94.0525 cm^3
• 极化性: 36.42097 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: 2.62
• LOG S: -3.15
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4