1-(3-cyano-4-methoxyphenyl)-3-[(1-methanesulfonylpiperidin-3-yl)methyl]urea

• ChemBase编号: 407125
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(N1CC(CNC(=O)Nc2cc(C#N)c(cc2)OC)CCC1)C
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N4O4S/c1-24-15-6-5-14(8-13(15)9-17)19-16(21)18-10-12-4-3-7-20(11-12)25(2,22)23/h5-6,8,12H,3-4,7,10-11H2,1-2H3,(H2,18,19,21)
• InChIKey: IIQRBVREKBZHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4-methoxyphenyl)-3-[(1-methanesulfonylpiperidin-3-yl)methyl]urea
• IUPAC传统名: 1-(3-cyano-4-methoxyphenyl)-3-[(1-methanesulfonylpiperidin-3-yl)methyl]urea
• 别名: N-(3-cyano-4-methoxyphenyl)-N'-{[1-(methylsulfonyl)piperidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.828633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.050408386
• LogD (pH = 7.4): 0.050408237
• Log P: 0.05040839
• 摩尔折射率: 94.7217 cm^3
• 极化性: 36.409092 Å^3
• 极化表面积: 111.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.41
• 极化表面积: 111.53 Å^2
• 可自由旋转的化学键: 4