3-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-oxopiperidin-3-yl)urea

• ChemBase编号: 788032
• 分子式: C13H13ClF3N3O2
• 平均质量: 335.7094296
• 单一同位素质量: 335.06483901
• SMILES: c1(C(F)(F)F)c(NC(=O)NC2C(=O)NCCC2)ccc(c1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1C(F)(F)F)Cl)NC1CCCNC1=O
• InChI: InChI=1S/C13H13ClF3N3O2/c14-7-3-4-9(8(6-7)13(15,16)17)19-12(22)20-10-2-1-5-18-11(10)21/h3-4,6,10H,1-2,5H2,(H,18,21)(H2,19,20,22)
• InChIKey: XMZQLBUNXSIBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-oxopiperidin-3-yl)urea
• IUPAC传统名: 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-oxopiperidin-3-yl)urea
• 别名: N-[4-chloro-2-(trifluoromethyl)phenyl]-N'-(2-oxopiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.546973
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.09545
• LogD (pH = 7.4): 2.0954225
• Log P: 2.0954504
• 摩尔折射率: 75.3627 cm^3
• 极化性: 27.453104 Å^3
• 极化表面积: 70.23 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: 2
• 质子供体: 3
• Log P: 1.91
• LOG S: -3.28
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3