3-(2-fluoro-5-methanesulfonamidophenyl)-1-[(3-hydroxypiperidin-3-yl)methyl]urea

• ChemBase编号: 744925
• 分子式: C14H21FN4O4S
• 平均质量: 360.4043432
• 单一同位素质量: 360.12675439
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCC2(O)CNCCC2)c(cc1)F)C
• Canonical SMILES: O=C(Nc1cc(ccc1F)NS(=O)(=O)C)NCC1(O)CCCNC1
• InChI: InChI=1S/C14H21FN4O4S/c1-24(22,23)19-10-3-4-11(15)12(7-10)18-13(20)17-9-14(21)5-2-6-16-8-14/h3-4,7,16,19,21H,2,5-6,8-9H2,1H3,(H2,17,18,20)
• InChIKey: OBSRSDXPABIHGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluoro-5-methanesulfonamidophenyl)-1-[(3-hydroxypiperidin-3-yl)methyl]urea
• IUPAC传统名: 3-(2-fluoro-5-methanesulfonamidophenyl)-1-[(3-hydroxypiperidin-3-yl)methyl]urea
• 别名: N-{4-fluoro-3-[({[(3-hydroxypiperidin-3-yl)methyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.946553
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -4.23275
• LogD (pH = 7.4): -3.2063947
• Log P: -1.5831971
• 摩尔折射率: 87.5115 cm^3
• 极化性: 33.95351 Å^3
• 极化表面积: 119.56 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: 5
• Log P: -0.19
• LOG S: -2.98
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 4