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

• ChemBase编号: 560435
• 分子式: C16H22ClN3O5S
• 平均质量: 403.88098
• 单一同位素质量: 403.0968695
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCC(=O)NC)cc2)Cl)CC1)C
• Canonical SMILES: CNC(=O)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H22ClN3O5S/c1-18-15(21)10-19-16(22)11-3-4-14(13(17)9-11)25-12-5-7-20(8-6-12)26(2,23)24/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: TXKJAZFZTDRBBH-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)-N-methylacetamide
• IUPAC传统名: 2-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)-N-methylacetamide
• 别名: 3-chloro-N-[2-(methylamino)-2-oxoethyl]-4-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.915536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8626085
• LogD (pH = 7.4): -0.8626085
• Log P: -0.8626084
• 摩尔折射率: 97.4279 cm^3
• 极化性: 38.269573 Å^3
• 极化表面积: 104.81 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: 0.89
• LOG S: -2.9
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5