N-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 635672
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(NC1CCN(C(=O)c2c(OCC(=C)C)cccc2)CC1)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-13(2)12-23-16-7-5-4-6-15(16)17(20)19-10-8-14(9-11-19)18-24(3,21)22/h4-7,14,18H,1,8-12H2,2-3H3
• InChIKey: ZERPARTXMKIMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{2-[(2-methyl-2-propen-1-yl)oxy]benzoyl}-4-piperidinyl)methanesulfonamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.61321235
• Log P: 0.61324126
• 摩尔折射率: 93.2643 cm^3
• 极化性: 36.623188 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.524104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61324084

Provided by Chembridge

• Log P: 1.0
• LOG S: -3.52
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1