N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(methylsulfanyl)acetamide

• ChemBase编号: 384829
• 分子式: C16H23FN2OS
• 平均质量: 310.4300232
• 单一同位素质量: 310.15151259
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CSC)C)CCC1
• Canonical SMILES: CSCC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C16H23FN2OS/c1-18(16(20)12-21-2)14-7-5-9-19(11-14)10-13-6-3-4-8-15(13)17/h3-4,6,8,14H,5,7,9-12H2,1-2H3
• InChIKey: NJBZEQUXGKYGCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(methylsulfanyl)acetamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-2-(methylthio)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6877903
• LogD (pH = 7.4): 2.1726716
• Log P: 2.3820226
• 摩尔折射率: 86.7988 cm^3
• 极化性: 33.463146 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.27
• LOG S: -1.92
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4