N-(3-fluoro-4-methylphenyl)-2-{[(1-methanesulfonylpiperidin-3-yl)methyl]amino}acetamide

• ChemBase编号: 527479
• 分子式: C16H24FN3O3S
• 平均质量: 357.4434632
• 单一同位素质量: 357.15224086
• SMILES: S(=O)(=O)(N1CC(CNCC(=O)Nc2cc(c(cc2)C)F)CCC1)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)C)CNCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H24FN3O3S/c1-12-5-6-14(8-15(12)17)19-16(21)10-18-9-13-4-3-7-20(11-13)24(2,22)23/h5-6,8,13,18H,3-4,7,9-11H2,1-2H3,(H,19,21)
• InChIKey: MIGXVSROJXIOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-4-methylphenyl)-2-{[(1-methanesulfonylpiperidin-3-yl)methyl]amino}acetamide
• IUPAC传统名: N-(3-fluoro-4-methylphenyl)-2-{[(1-methanesulfonylpiperidin-3-yl)methyl]amino}acetamide
• 别名: N-(3-fluoro-4-methylphenyl)-2-({[1-(methylsulfonyl)piperidin-3-yl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 13.341117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2636747
• LogD (pH = 7.4): -0.63828814
• Log P: 0.6264268
• 摩尔折射率: 92.3554 cm^3
• 极化性: 35.704216 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.97
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5