3-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]urea

• ChemBase编号: 443712
• 分子式: C15H20F3N3O3S
• 平均质量: 379.3978096
• 单一同位素质量: 379.11774718
• SMILES: S(=O)(=O)(N1CC(CNC(=O)Nc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H20F3N3O3S/c1-25(23,24)21-7-3-4-11(10-21)9-19-14(22)20-13-6-2-5-12(8-13)15(16,17)18/h2,5-6,8,11H,3-4,7,9-10H2,1H3,(H2,19,20,22)
• InChIKey: KSAKQXBRVRXAPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.325275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2298319
• LogD (pH = 7.4): 1.2298315
• Log P: 1.2298319
• 摩尔折射率: 88.5106 cm^3
• 极化性: 33.25054 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.35
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4