3-fluoro-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pyridine-4-carboxamide

• ChemBase编号: 594753
• 分子式: C16H17FN2O2S
• 平均质量: 320.3817832
• 单一同位素质量: 320.09947701
• SMILES: C(=O)(c1c(F)cncc1)N(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccncc1F)Cc1ccc(cc1)SC
• InChI: InChI=1S/C16H17FN2O2S/c1-22-13-4-2-12(3-5-13)11-19(8-9-20)16(21)14-6-7-18-10-15(14)17/h2-7,10,20H,8-9,11H2,1H3
• InChIKey: BGRXGMGCWQUDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 3-fluoro-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pyridine-4-carboxamide
• 别名: 3-fluoro-N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 15.572952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.858828
• LogD (pH = 7.4): 1.8588556
• Log P: 1.858856
• 摩尔折射率: 86.6531 cm^3
• 极化性: 32.565575 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.22
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6