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

• ChemBase编号: 422585
• 分子式: C21H23FN2O2S
• 平均质量: 386.4829232
• 单一同位素质量: 386.14642721
• SMILES: C(=O)(N1CC(CNC(=O)c2ccc(cc2)F)CCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O2S/c1-27-19-7-3-2-6-18(19)21(26)24-12-4-5-15(14-24)13-23-20(25)16-8-10-17(22)11-9-16/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,23,25)
• InChIKey: IHALWINIQVXHPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[2-(methylthio)benzoyl]-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): 3.428513
• LogD (pH = 7.4): 3.4285135
• Log P: 3.4285135
• 摩尔折射率: 108.1204 cm^3
• 极化性: 40.460632 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: 2.96
• LOG S: -5.23
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4