4-fluoro-N-({1-[3-(methylsulfanyl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 542766
• 分子式: C17H23FN2O2S
• 平均质量: 338.4401232
• 单一同位素质量: 338.14642721
• SMILES: N1(C(=O)CCSC)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O2S/c1-23-10-8-16(21)20-9-2-3-13(12-20)11-19-17(22)14-4-6-15(18)7-5-14/h4-7,13H,2-3,8-12H2,1H3,(H,19,22)
• InChIKey: ORUIDGAPAYGXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[3-(methylsulfanyl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[3-(methylsulfanyl)propanoyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[3-(methylthio)propanoyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0042648
• LogD (pH = 7.4): 2.0042653
• Log P: 2.0042653
• 摩尔折射率: 91.7722 cm^3
• 极化性: 34.80279 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.55
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5