3-(5-methanesulfonamido-2-methylphenyl)-1-[2-(piperidin-1-yl)ethyl]urea

• ChemBase编号: 654647
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCN2CCCCC2)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)NS(=O)(=O)C)NCCN1CCCCC1
• InChI: InChI=1S/C16H26N4O3S/c1-13-6-7-14(19-24(2,22)23)12-15(13)18-16(21)17-8-11-20-9-4-3-5-10-20/h6-7,12,19H,3-5,8-11H2,1-2H3,(H2,17,18,21)
• InChIKey: RCYXRUJMDNCCFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methanesulfonamido-2-methylphenyl)-1-[2-(piperidin-1-yl)ethyl]urea
• IUPAC传统名: 3-(5-methanesulfonamido-2-methylphenyl)-1-[2-(piperidin-1-yl)ethyl]urea
• 别名: N-[4-methyl-3-({[(2-piperidin-1-ylethyl)amino]carbonyl}amino)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.036416
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.933511
• LogD (pH = 7.4): -0.169176
• Log P: 0.7286082
• 摩尔折射率: 96.3799 cm^3
• 极化性: 37.126804 Å^3
• 极化表面积: 90.54 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: 4
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.72
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5