2-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)acetamide

• ChemBase编号: 616187
• 分子式: C15H20ClN3O5S
• 平均质量: 389.8544
• 单一同位素质量: 389.08121944
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCC(=O)N)cc2)Cl)CC1)C
• Canonical SMILES: NC(=O)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H20ClN3O5S/c1-25(22,23)19-6-4-11(5-7-19)24-13-3-2-10(8-12(13)16)15(21)18-9-14(17)20/h2-3,8,11H,4-7,9H2,1H3,(H2,17,20)(H,18,21)
• InChIKey: XVBZGHWBYMQDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)acetamide
• IUPAC传统名: 2-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)acetamide
• 别名: N-(2-amino-2-oxoethyl)-3-chloro-4-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.143411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0862845
• LogD (pH = 7.4): -1.0862844
• Log P: -1.0862844
• 摩尔折射率: 92.5312 cm^3
• 极化性: 36.448257 Å^3
• 极化表面积: 118.8 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: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.89
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 5