3-(1-ethyl-2-methyl-1H-indol-5-yl)-1-(1-methanesulfonylpiperidin-4-yl)urea

• ChemBase编号: 451375
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2cc3c(n(c(c3)C)CC)cc2)CC1)C
• Canonical SMILES: CCn1c(C)cc2c1ccc(c2)NC(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H26N4O3S/c1-4-22-13(2)11-14-12-16(5-6-17(14)22)20-18(23)19-15-7-9-21(10-8-15)26(3,24)25/h5-6,11-12,15H,4,7-10H2,1-3H3,(H2,19,20,23)
• InChIKey: PPDHSCMGZXHRJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-2-methyl-1H-indol-5-yl)-1-(1-methanesulfonylpiperidin-4-yl)urea
• IUPAC传统名: 3-(1-ethyl-2-methylindol-5-yl)-1-(1-methanesulfonylpiperidin-4-yl)urea
• 别名: N-(1-ethyl-2-methyl-1H-indol-5-yl)-N'-[1-(methylsulfonyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.329791
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.72863334
• LogD (pH = 7.4): 0.72863287
• Log P: 0.72863334
• 摩尔折射率: 103.6992 cm^3
• 极化性: 40.70037 Å^3
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.11
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 3