1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase编号: 329825
• 分子式: C18H30N4O4S
• 平均质量: 398.5202
• 单一同位素质量: 398.19877646
• SMILES: S(=O)(=O)(NCC1CN(C(=O)COc2c(nc(cc2)C)CC)CCC1)N(C)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCC(C1)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C18H30N4O4S/c1-5-16-17(9-8-14(2)20-16)26-13-18(23)22-10-6-7-15(12-22)11-19-27(24,25)21(3)4/h8-9,15,19H,5-7,10-13H2,1-4H3
• InChIKey: QDZOBKWFDXBKQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one
• IUPAC传统名: 1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethanone
• 别名: N'-[(1-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-3-piperidinyl)methyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.463921
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.91686255
• LogD (pH = 7.4): -0.31932193
• Log P: -0.30191046
• 摩尔折射率: 103.5883 cm^3
• 极化性: 41.260296 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -4.58
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5