3-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1-(2,3,5-trifluorophenyl)urea

• ChemBase编号: 415633
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: c1(c(c(cc(c1)F)F)F)NC(=O)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: O=C(Nc1cc(F)cc(c1F)F)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C16H20F3N3O2/c17-10-6-11(18)15(19)12(7-10)20-16(23)21-13-8-24-9-14(13)22-4-2-1-3-5-22/h6-7,13-14H,1-5,8-9H2,(H2,20,21,23)/t13-,14-/m0/s1
• InChIKey: UXXZZAHQDAPCOM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1-(2,3,5-trifluorophenyl)urea
• IUPAC传统名: 3-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1-(2,3,5-trifluorophenyl)urea
• 别名: N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-N'-(2,3,5-trifluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.057335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.034404844
• LogD (pH = 7.4): 1.7621943
• Log P: 2.2992368
• 摩尔折射率: 83.7196 cm^3
• 极化性: 31.05835 Å^3
• 极化表面积: 53.6 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: 3.87
• LOG S: -5.01
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3