6-fluoro-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 753305
• 分子式: C18H24FN3O2S
• 平均质量: 365.4654632
• 单一同位素质量: 365.15732624
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)F)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)C1CC(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C18H24FN3O2S/c1-25-9-8-22-6-4-13(5-7-22)20-18(24)15-11-17(23)21-16-3-2-12(19)10-14(15)16/h2-3,10,13,15H,4-9,11H2,1H3,(H,20,24)(H,21,23)
• InChIKey: VEMWFKGSFMTYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.874035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9185967
• LogD (pH = 7.4): -0.2181009
• Log P: 1.117974
• 摩尔折射率: 99.9381 cm^3
• 极化性: 37.644577 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.15
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5