N-(4-ethoxy-2-fluorophenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 524316
• 分子式: C16H23FN2O2S
• 平均质量: 326.4294232
• 单一同位素质量: 326.14642721
• SMILES: C(=O)(N1CCC(CC1)CSC)Nc1c(cc(cc1)OCC)F
• Canonical SMILES: CSCC1CCN(CC1)C(=O)Nc1ccc(cc1F)OCC
• InChI: InChI=1S/C16H23FN2O2S/c1-3-21-13-4-5-15(14(17)10-13)18-16(20)19-8-6-12(7-9-19)11-22-2/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,18,20)
• InChIKey: GXAHNYZNKOYMEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethoxy-2-fluorophenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(4-ethoxy-2-fluorophenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-(4-ethoxy-2-fluorophenyl)-4-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.637614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.08364
• LogD (pH = 7.4): 3.0836165
• Log P: 3.0836403
• 摩尔折射率: 90.0412 cm^3
• 极化性: 33.765095 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.88
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5