4-fluoro-N-({1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 588191
• 分子式: C16H21FN2O2S
• 平均质量: 324.4135432
• 单一同位素质量: 324.13077714
• SMILES: N1(C(=O)CSC)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O2S/c1-22-11-15(20)19-8-2-3-12(10-19)9-18-16(21)13-4-6-14(17)7-5-13/h4-7,12H,2-3,8-11H2,1H3,(H,18,21)
• InChIKey: SVDBFRDYNRJHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[(methylthio)acetyl]-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): 1.5596963
• LogD (pH = 7.4): 1.5596967
• Log P: 1.5596967
• 摩尔折射率: 87.1712 cm^3
• 极化性: 32.972397 Å^3
• 极化表面积: 49.41 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: 1.51
• LOG S: -4.07
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4